Report of calculations for RDA Demo
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Finding all calculations made by QC package: nwchem
Publication: bwang-20150908110407
Title: Acetic_Acid_optimize Authored by : bwang
HOMO: -12.2962203923 LUMO: 4.46863040563 [_eV]
Chemical Potential = -3.91379499332 Hardness = 16.7648507979
Electrophicility index = 0.456842456708
Total Potential Energy = -227.687799661 [atomicUnit]
Publication: mirek-20150531225629
Title: ch3ms Authored by : Wang
HOMO: -9.0400601725 LUMO: 2.74520100806 [_eV]
Chemical Potential = -3.14742958222 Hardness = 11.7852611806
Electrophicility index = 0.420283981121
Dipole Moment Average = 2.05926937521 [debye]
Dipole Moment X = -0.000259347489992 [debye]
Dipole Moment Y = -2.52317309679e-09 [debye]
Dipole Moment Z = -2.05926935887 [debye]
Total Potential Energy = -139.704298174 [atomicUnit]
Publication: bwang-20150619145734
Title: ch4-mp2 Authored by : bwang
HOMO: -14.7687050318 LUMO: 6.92520610831 [_eV]
Chemical Potential = -3.92174946173 Hardness = 21.6939111401
Electrophicility index = 0.354480082943
Total Potential Energy = -40.2803417228 [atomicUnit]
Publication: bwang-20150619150039
Title: c6h6 Authored by : Wang
HOMO: -6.78666413328 LUMO: 0.168020569404 [_eV]
Chemical Potential = -3.30932178194 Hardness = 6.95468470268
Electrophicility index = 0.787354935888
Dipole Moment Average = 3.23679128129e-05 [debye]
Dipole Moment X = 9.34832101587e-06 [debye]
Dipole Moment Y = 3.09885571331e-05 [debye]
Dipole Moment Z = 9.27380956289e-10 [debye]
Total Potential Energy = -232.197953043 [atomicUnit]
Publication: bwang-20150619150040
Title: ch3f Authored by : Wang
HOMO: -9.0400601725 LUMO: 2.74520100806 [_eV]
Chemical Potential = -3.14742958222 Hardness = 11.7852611806
Electrophicility index = 0.420283981121
Dipole Moment Average = 2.05926937521 [debye]
Dipole Moment X = -0.000259347490209 [debye]
Dipole Moment Y = -2.52317309679e-09 [debye]
Dipole Moment Z = -2.05926935887 [debye]
Total Potential Energy = -139.704298174 [atomicUnit]
Publication: bwang_1-20150619150040
Title: ch4-mp2 Authored by : bwang
HOMO: -14.7687050318 LUMO: 6.92520610831 [_eV]
Chemical Potential = -3.92174946173 Hardness = 21.6939111401
Electrophicility index = 0.354480082943
Total Potential Energy = -40.2803417228 [atomicUnit]
Publication: bwang-20150619150041
Title: propene Authored by : bwang
HOMO: -6.73415457182 LUMO: 0.561334509665 [_eV]
Chemical Potential = -3.08641003108 Hardness = 7.29548908149
Electrophicility index = 0.652864172199
Dipole Moment Average = 0.343934338701 [debye]
Dipole Moment X = 0.00356322335682 [debye]
Dipole Moment Y = 0.343915880379 [debye]
Dipole Moment Z = 2.42078771376e-16 [debye]
Total Potential Energy = -117.904228076 [atomicUnit]
Publication: bwang_1-20150619150041
Title: trichloroethene Authored by : bwang
HOMO: -5.95072798699 LUMO: -1.50837891311 [_eV]
Chemical Potential = -3.72955345005 Hardness = 4.44234907387
Electrophicility index = 1.56556460394
Total Potential Energy = -1457.36184696 [atomicUnit]
Publication: bwang-20150817102904
Title: trichloroethene Authored by : bwang
HOMO: -5.95072798699 LUMO: -1.50837891311 [_eV]
Chemical Potential = -3.72955345005 Hardness = 4.44234907387
Electrophicility index = 1.56556460394
Total Potential Energy = -1457.36184696 [atomicUnit]
Publication: bwang-20150914113631
Title: 2-Propynenitrile Authored by : bwang
HOMO: -11.0641325761 LUMO: 2.32657590733 [_eV]
Chemical Potential = -4.36877833438 Hardness = 13.3907084834
Electrophicility index = 0.712666703131
Total Potential Energy = -168.441793456 [atomicUnit]
Publication: bwang-20150914113639
Title: Acenaphthylene Authored by : bwang
HOMO: -7.76735342258 LUMO: 1.29413897769 [_eV]
Chemical Potential = -3.23660722245 Hardness = 9.06149240028
Electrophicility index = 0.578029856984
Total Potential Energy = -458.832677724 [atomicUnit]
Publication: bwang_1-20150914113639
Title: Acetic_Acid Authored by : bwang
HOMO: -12.2786235895 LUMO: 4.37314210704 [_eV]
Chemical Potential = -3.95274074121 Hardness = 16.6517656965
Electrophicility index = 0.469144223261
Total Potential Energy = -227.680936657 [atomicUnit]
Publication: bwang-20150914113640
Title: Acetonitrile Authored by : bwang
HOMO: -12.5712744328 LUMO: 5.31765730508 [_eV]
Chemical Potential = -3.62680856386 Hardness = 17.8889317379
Electrophicility index = 0.367650247416
Total Potential Energy = -131.86282562 [atomicUnit]
Publication: bwang-20150914113641
Title: Acrylamide Authored by : bwang
HOMO: -10.6416266021 LUMO: 2.47936939811 [_eV]
Chemical Potential = -4.08112860201 Hardness = 13.1209960002
Electrophicility index = 0.634693077639
Total Potential Energy = -245.694873906 [atomicUnit]
Publication: bwang-20150914113642
Title: Aldrin Authored by : bwang
HOMO: -9.91812110553 LUMO: 2.60473577293 [_eV]
Chemical Potential = -3.6566926663 Hardness = 12.5228568785
Electrophicility index = 0.533879824131
Total Potential Energy = -3215.51412222 [atomicUnit]
Publication: bwang-20150914113644
Title: Alpha-Aminobutyric_acid Authored by : bwang
HOMO: -10.9866710429 LUMO: 4.11243743927 [_eV]
Chemical Potential = -3.43711680182 Hardness = 15.0991084822
Electrophicility index = 0.391207597565
Total Potential Energy = -360.70638709 [atomicUnit]
Publication: bwang-20150914113645
Title: Amidox Authored by : bwang
HOMO: -9.57386014281 LUMO: 2.90466068593 [_eV]
Chemical Potential = -3.33459972844 Hardness = 12.4785208287
Electrophicility index = 0.44554781378
Total Potential Energy = -1449.66766286 [atomicUnit]
Publication: bwang-20150914113647
Title: Anthracene Authored by : bwang
HOMO: -6.66392318494 LUMO: 1.73718826485 [_eV]
Chemical Potential = -2.46336746005 Hardness = 8.40111144979
Electrophicility index = 0.36115335926
Total Potential Energy = -535.737427751 [atomicUnit]
Publication: bwang-20150914113649
Title: Aspartic_acid Authored by : bwang
HOMO: -11.4353795127 LUMO: 3.47766363483 [_eV]
Chemical Potential = -3.97885793895 Hardness = 14.9130431476
Electrophicility index = 0.530787389995
Total Potential Energy = -509.199841897 [atomicUnit]
Publication: bwang-20150914113651
Title: Aspirochlorine Authored by : bwang
HOMO: -9.4137151127 LUMO: 0.620774095767 [_eV]
Chemical Potential = -4.39647050847 Hardness = 10.0344892085
Electrophicility index = 0.963125901591
Total Potential Energy = -2196.45600781 [atomicUnit]
Publication: bwang-20150914113652
Title: Benzene Authored by : bwang
HOMO: -9.38319231841 LUMO: 4.33188252575 [_eV]
Chemical Potential = -2.52565489633 Hardness = 13.7150748442
Electrophicility index = 0.232551871857
Total Potential Energy = -230.606587786 [atomicUnit]
Publication: bwang-20150914113653
Title: Benzoic_acid Authored by : bwang
HOMO: -10.1162654033 LUMO: 2.04487816504 [_eV]
Chemical Potential = -4.03569361911 Hardness = 12.1611435683
Electrophicility index = 0.669625471317
Total Potential Energy = -418.100865039 [atomicUnit]
Publication: bwang-20150914113654
Title: Benzoquinone Authored by : bwang
HOMO: -10.8836645023 LUMO: -0.621388320198 [_eV]
Chemical Potential = -5.75252641124 Hardness = 10.2622761821
Electrophicility index = 1.61229144124
Total Potential Energy = -379.011674548 [atomicUnit]
Publication: bwang-20150914113655
Title: Beta-Aminoisobutyric_acid Authored by : bwang
HOMO: -11.1234443313 LUMO: 4.30223189916 [_eV]
Chemical Potential = -3.41060621606 Hardness = 15.4256762304
Electrophicility index = 0.377041323416
Total Potential Energy = -360.708943641 [atomicUnit]
Publication: bwang_1-20150914113655
Title: Boron_trifluoride Authored by : bwang
HOMO: -17.6872179532 LUMO: 0.678398309969 [_eV]
Chemical Potential = -8.50440982163 Hardness = 18.3656162632
Electrophicility index = 1.96903238578
Total Potential Energy = -322.909249017 [atomicUnit]
Publication: bwang-20150914113656
Title: Camphor Authored by : bwang
HOMO: -10.3106862342 LUMO: 4.0731841112 [_eV]
Chemical Potential = -3.11875106148 Hardness = 14.3838703454
Electrophicility index = 0.338108170818
Total Potential Energy = -462.651966686 [atomicUnit]
Publication: bwang-20150914113659
Title: Captan Authored by : bwang
HOMO: -10.0436032376 LUMO: 2.27527286592 [_eV]
Chemical Potential = -3.88416518584 Hardness = 12.3188761035
Electrophicility index = 0.61234235429
Total Potential Energy = -2325.1823116 [atomicUnit]
Publication: bwang-20150914113701
Title: Chlordane Authored by : bwang
HOMO: -10.6704739667 LUMO: 2.25164473243 [_eV]
Chemical Potential = -4.20941461715 Hardness = 12.9221186992
Electrophicility index = 0.685614017005
Total Potential Energy = -4057.61495797 [atomicUnit]
Publication: bwang-20150914113702
Title: Chloromethane Authored by : bwang
HOMO: -11.8624657667 LUMO: 5.07490716394 [_eV]
Chemical Potential = -3.39377930137 Hardness = 16.9373729306
Electrophicility index = 0.340009575085
Total Potential Energy = -499.05195523 [atomicUnit]
Publication: bwang-20150914113703
Title: Chrysene Authored by : bwang
HOMO: -7.1416439259 LUMO: 2.32564436301 [_eV]
Chemical Potential = -2.40799978144 Hardness = 9.46728828891
Electrophicility index = 0.306236736988
Total Potential Energy = -688.324565861 [atomicUnit]
Publication: bwang-20150914113705
Title: Coumarin Authored by : bwang
HOMO: -8.99960836571 LUMO: 1.48238589492 [_eV]
Chemical Potential = -3.7586112354 Hardness = 10.4819942606
Electrophicility index = 0.673877416243
Total Potential Energy = -493.795187216 [atomicUnit]
Publication: bwang-20150914113706
Title: Cyanogen Authored by : bwang
HOMO: -13.0635316177 LUMO: 1.28169629362 [_eV]
Chemical Potential = -5.89091766206 Hardness = 14.3452279114
Electrophicility index = 1.2095628984
Total Potential Energy = -184.467443669 [atomicUnit]
Publication: bwang_1-20150914113706
Title: Cyclohexane Authored by : bwang
HOMO: -11.3483232925 LUMO: 5.97872636214 [_eV]
Chemical Potential = -2.68479846518 Hardness = 17.3270496546
Electrophicility index = 0.208002601201
Total Potential Energy = -234.104252627 [atomicUnit]
Publication: bwang-20150914113707
Title: Cyclopropane_carboxylic_acid Authored by : bwang
HOMO: -11.7967679121 LUMO: 4.18443661563 [_eV]
Chemical Potential = -3.80616564826 Hardness = 15.9812045278
Electrophicility index = 0.453247967536
Total Potential Energy = -304.505193635 [atomicUnit]
Publication: bwang-20150914113709
Title: DDT Authored by : bwang
HOMO: -9.3838629825 LUMO: 2.53066546205 [_eV]
Chemical Potential = -3.42659876022 Hardness = 11.9145284446
Electrophicility index = 0.492742080319
Total Potential Energy = -2832.43205841 [atomicUnit]
Publication: bwang-20150914113712
Title: Decachlorobiphenyl Authored by : bwang
HOMO: -10.0400966245 LUMO: 0.104377178646 [_eV]
Chemical Potential = -4.96785972294 Hardness = 10.1444738032
Electrophicility index = 1.21640760801
Total Potential Energy = -5048.40672618 [atomicUnit]
Publication: bwang-20150914113714
Title: Dicamba Authored by : bwang
HOMO: -9.94221804313 LUMO: 1.59550648642 [_eV]
Chemical Potential = -4.17335577835 Hardness = 11.5377245295
Electrophicility index = 0.754780477212
Total Potential Energy = -1449.64094975 [atomicUnit]
Publication: bwang_1-20150914113714
Title: Dichloro-difluoro-methane Authored by : bwang
HOMO: -13.4552387303 LUMO: 2.46642919729 [_eV]
Chemical Potential = -5.49440476648 Hardness = 15.9216679275
Electrophicility index = 0.948031446057
Total Potential Energy = -1155.54360779 [atomicUnit]
Publication: bwang-20150914113716
Title: Dichlorobiphenyl Authored by : bwang
HOMO: -8.59172773546 LUMO: 2.07821264474 [_eV]
Chemical Potential = -3.25675754536 Hardness = 10.6699403802
Electrophicility index = 0.497025725137
Total Potential Energy = -1377.70921909 [atomicUnit]
Publication: bwang-20150914113718
Title: Dieldrin Authored by : bwang
HOMO: -10.3702771411 LUMO: 2.3887335972 [_eV]
Chemical Potential = -3.99077177196 Hardness = 12.7590107383
Electrophicility index = 0.624118110037
Total Potential Energy = -3290.29318854 [atomicUnit]
Publication: bwang-20150914113720
Title: Dinitrophenol Authored by : bwang
HOMO: -4.88476095605 LUMO: -1.0697863142 [_eV]
Chemical Potential = -2.97727363513 Hardness = 3.81497464185
Electrophicility index = 1.16175848211
Total Potential Energy = -713.10216586 [atomicUnit]
Publication: bwang-20150914113722
Title: Dioxin Authored by : bwang
HOMO: -8.96152526497 LUMO: 2.52708460925 [_eV]
Chemical Potential = -3.21722032786 Hardness = 11.4886098742
Electrophicility index = 0.450468192032
Total Potential Energy = -2444.00203793 [atomicUnit]
Publication: bwang-20150914113724
Title: Diuron Authored by : bwang
HOMO: -8.86402245086 LUMO: 3.45574077984 [_eV]
Chemical Potential = -2.70414083551 Hardness = 12.3197632307
Electrophicility index = 0.296774277288
Total Potential Energy = -1449.07528247 [atomicUnit]
Publication: bwang-20150914113726
Title: Endrin Authored by : bwang
HOMO: -10.0620302292 LUMO: 2.68038506474 [_eV]
Chemical Potential = -3.69082258223 Hardness = 12.742415294
Electrophicility index = 0.534520772525
Total Potential Energy = -3290.25298939 [atomicUnit]
Publication: bwang-20150914113727
Title: Ethanoic_acid Authored by : bwang
HOMO: -12.2786235895 LUMO: 4.37314210704 [_eV]
Chemical Potential = -3.95274074121 Hardness = 16.6517656965
Electrophicility index = 0.469144223261
Total Potential Energy = -227.680936657 [atomicUnit]
Publication: bwang-20150914113728
Title: Fluorene Authored by : bwang
HOMO: -7.77364233666 LUMO: 3.10176517734 [_eV]
Chemical Potential = -2.33593857966 Hardness = 10.875407514
Electrophicility index = 0.25086917621
Total Potential Energy = -497.901022906 [atomicUnit]
Publication: bwang-20150914113729
Title: Formic_acid Authored by : bwang
HOMO: -12.7096452799 LUMO: 4.17463087456 [_eV]
Chemical Potential = -4.26750720269 Hardness = 16.8842761545
Electrophicility index = 0.539307032127
Total Potential Energy = -188.649840191 [atomicUnit]
Publication: bwang-20150914113731
Title: Heptachlor Authored by : bwang
HOMO: -10.1765517803 LUMO: 2.47846156715 [_eV]
Chemical Potential = -3.84904510656 Hardness = 12.6550133474
Electrophicility index = 0.585347001446
Total Potential Energy = -3597.54655776 [atomicUnit]
Publication: bwang-20150914113733
Title: Heptachlor_epoxide Authored by : bwang
HOMO: -10.5689224374 LUMO: 2.2305144218 [_eV]
Chemical Potential = -4.16920400781 Hardness = 12.7994368592
Electrophicility index = 0.679024485604
Total Potential Energy = -3672.3204007 [atomicUnit]
Publication: bwang-20150914113735
Title: Hexachlorocyclopentadiene Authored by : bwang
HOMO: -9.52479725537 LUMO: 0.158820171385 [_eV]
Chemical Potential = -4.68298854199 Hardness = 9.68361742676
Electrophicility index = 1.1323444906
Total Potential Energy = -2945.90752535 [atomicUnit]
Publication: bwang-20150914113736
Title: Isodrin Authored by : bwang
HOMO: -8.58233019121 LUMO: 4.02250795631 [_eV]
Chemical Potential = -2.27991111745 Hardness = 12.6048381475
Electrophicility index = 0.206190458086
Total Potential Energy = -516.480068161 [atomicUnit]
Publication: bwang-20150914113738
Title: Juglone Authored by : bwang
HOMO: -9.50834442323 LUMO: -0.388746174759 [_eV]
Chemical Potential = -4.94854529899 Hardness = 9.11959824847
Electrophicility index = 1.34260851789
Total Potential Energy = -606.446502428 [atomicUnit]
Publication: bwang-20150914113740
Title: Kepone Authored by : bwang
HOMO: -11.9573127494 LUMO: 1.13776770827 [_eV]
Chemical Potential = -5.40977252055 Hardness = 13.0950804576
Electrophicility index = 1.1174287481
Total Potential Energy = -5047.78246491 [atomicUnit]
Publication: bwang-20150914113742
Title: Lauric_acid Authored by : bwang
HOMO: -11.3079322725 LUMO: 4.49676080551 [_eV]
Chemical Potential = -3.40558573349 Hardness = 15.804693078
Electrophicility index = 0.366916780064
Total Potential Energy = -617.856374313 [atomicUnit]
Publication: bwang-20150914113744
Title: Lindane Authored by : bwang
HOMO: -11.974969174 LUMO: 2.61517283898 [_eV]
Chemical Potential = -4.6798981675 Hardness = 14.590142013
Electrophicility index = 0.750556329018
Total Potential Energy = -2987.34508561 [atomicUnit]
Publication: bwang-20150914113746
Title: Mecoprop Authored by : bwang
HOMO: -8.89025197083 LUMO: 3.6138404671 [_eV]
Chemical Potential = -2.63820575187 Hardness = 12.5040924379
Electrophicility index = 0.278314064924
Total Potential Energy = -1068.84506091 [atomicUnit]
Publication: bwang-20150914113748
Title: Methoxychlor Authored by : bwang
HOMO: -8.5596907664 LUMO: 2.9670725734 [_eV]
Chemical Potential = -2.7963090965 Hardness = 11.5267633398
Electrophicility index = 0.339182142145
Total Potential Energy = -2142.32782106 [atomicUnit]
Publication: bwang-20150914113751
Title: Mirex Authored by : bwang
HOMO: -12.1085234196 LUMO: 1.21187530629 [_eV]
Chemical Potential = -5.44832405667 Hardness = 13.3203987259
Electrophicility index = 1.11423973251
Total Potential Energy = -5891.87786857 [atomicUnit]
Publication: bwang-20150914113753
Title: Nitric_Acid Authored by : bwang
HOMO: -12.9587340607 LUMO: 0.892651493834 [_eV]
Chemical Potential = -6.03304128341 Hardness = 13.8513855545
Electrophicility index = 1.31386087638
Total Potential Energy = -279.257583197 [atomicUnit]
Publication: bwang-20150914113754
Title: Nitrogen_dioxide Authored by : bwang
Total Potential Energy = -203.885778368 [atomicUnit]
Publication: bwang_1-20150914113754
Title: Nitrophenol Authored by : bwang
HOMO: -10.2605856799 LUMO: 0.776411346295 [_eV]
Chemical Potential = -4.74208716682 Hardness = 11.0369970262
Electrophicility index = 1.01872776826
Total Potential Energy = -508.770179068 [atomicUnit]
Publication: bwang-20150914113756
Title: Oxychlordane Authored by : bwang
HOMO: -10.5178442351 LUMO: 2.36809099957 [_eV]
Chemical Potential = -4.07487661777 Hardness = 12.8859352347
Electrophicility index = 0.644292367904
Total Potential Energy = -4131.1568057 [atomicUnit]
Publication: bwang-20150914113758
Title: Pentachlorophenol Authored by : bwang
HOMO: -10.089517749 LUMO: 2.1393129414 [_eV]
Chemical Potential = -3.97510240378 Hardness = 12.2288306904
Electrophicility index = 0.646073182329
Total Potential Energy = -2599.76727563 [atomicUnit]
Publication: bwang-20150914113800
Title: Phenanthrene Authored by : bwang
HOMO: -7.54567618303 LUMO: 2.7730116259 [_eV]
Chemical Potential = -2.38633227856 Hardness = 10.3186878089
Electrophicility index = 0.275935363544
Total Potential Energy = -535.752484867 [atomicUnit]
Publication: bwang-20150914113801
Title: Phosgene Authored by : bwang
HOMO: -13.2792888737 LUMO: 2.30553502099 [_eV]
Chemical Potential = -5.48687692637 Hardness = 15.5848238947
Electrophicility index = 0.965869701464
Total Potential Energy = -1031.5538467 [atomicUnit]
Publication: bwang-20150914113802
Title: Phosphorus_pentachloride Authored by : bwang
HOMO: -12.3445853584 LUMO: -1.69203860193 [_eV]
Chemical Potential = -7.01831198017 Hardness = 10.6525467565
Electrophicility index = 2.31196840422
Total Potential Energy = -2637.8775748 [atomicUnit]
Publication: bwang-20150914113804
Title: Prometone Authored by : bwang
HOMO: -9.51604336807 LUMO: 4.27726816856 [_eV]
Chemical Potential = -2.61938759975 Hardness = 13.7933115366
Electrophicility index = 0.248714435961
Total Potential Energy = -736.488439419 [atomicUnit]
Publication: bwang-20150914113808
Title: Rotenone Authored by : bwang
HOMO: -8.23803617007 LUMO: 2.05518087594 [_eV]
Chemical Potential = -3.09142764707 Hardness = 10.293217046
Electrophicility index = 0.46423410943
Total Potential Energy = -1332.27198467 [atomicUnit]
Publication: bwang-20150914113812
Title: Strychnine Authored by : bwang
HOMO: -6.94980814087 LUMO: 3.57962271449 [_eV]
Chemical Potential = -1.68509271319 Hardness = 10.5294308554
Electrophicility index = 0.134838126156
Total Potential Energy = -1065.60438718 [atomicUnit]
Publication: bwang-20150914113814
Title: Sulfuric_Acid Authored by : bwang
HOMO: -14.3904518821 LUMO: 2.98572788022 [_eV]
Chemical Potential = -5.70236200093 Hardness = 17.3761797623
Electrophicility index = 0.935675529215
Total Potential Energy = -697.590813588 [atomicUnit]
Publication: bwang-20150914113815
Title: Tetrachloro-dibenzo-p-dioxin Authored by : bwang
HOMO: -8.92400034387 LUMO: 2.50697497063 [_eV]
Chemical Potential = -3.20851268662 Hardness = 11.4309753145
Electrophicility index = 0.450292008205
Total Potential Energy = -2443.98570664 [atomicUnit]
Publication: bwang-20150914113816
Title: Thiourea Authored by : bwang
HOMO: -8.52375800522 LUMO: 4.33116950438 [_eV]
Chemical Potential = -2.09629425042 Hardness = 12.8549275096
Electrophicility index = 0.170924712763
Total Potential Energy = -546.525599899 [atomicUnit]
Publication: bwang-20150914113818
Title: Toxaphene Authored by : bwang
HOMO: -10.4358511973 LUMO: 1.82361822685 [_eV]
Chemical Potential = -4.30611648523 Hardness = 12.2594694242
Electrophicility index = 0.756257817643
Total Potential Energy = -4058.68242407 [atomicUnit]
Publication: bwang-20150914113820
Title: Tridecane Authored by : bwang
HOMO: -10.9616041703 LUMO: 5.99331401077 [_eV]
Chemical Potential = -2.48414507976 Hardness = 16.9549181811
Electrophicility index = 0.181981909656
Total Potential Energy = -508.38461574 [atomicUnit]
Publication: bwang-20150914113821
Title: carbon_dioxide Authored by : bwang
HOMO: -14.6278281057 LUMO: 4.8997950703 [_eV]
Chemical Potential = -4.86401651768 Hardness = 19.527623176
Electrophicility index = 0.605774099365
Total Potential Energy = -187.514948782 [atomicUnit]
Publication: bwang-20150914113824
Title: dechlorane Authored by : bwang
HOMO: -12.1080437969 LUMO: 1.21202111157 [_eV]
Chemical Potential = -5.44801134266 Hardness = 13.3200649085
Electrophicility index = 1.11413975058
Total Potential Energy = -5891.87785268 [atomicUnit]
Publication: bwang-20150914113829
Title: dechlorane_plus Authored by : bwang
HOMO: -10.3894740139 LUMO: 2.42935747106 [_eV]
Chemical Potential = -3.98005827143 Hardness = 12.818831485
Electrophicility index = 0.617874720583
Total Potential Energy = -6201.6697767 [atomicUnit]
Publication: bwang-20150914113831
Title: m-Cresol Authored by : bwang
HOMO: -8.79546419672 LUMO: 4.07069006285 [_eV]
Chemical Potential = -2.36238706693 Hardness = 12.8661542596
Electrophicility index = 0.216881926853
Total Potential Energy = -344.447646779 [atomicUnit]
Publication: bwang-20150914113835
Title: n-pentacosane Authored by : bwang
HOMO: -10.6894606927 LUMO: 5.96508689712 [_eV]
Chemical Potential = -2.36218689777 Hardness = 16.6545475898
Electrophicility index = 0.167519619189
Total Potential Energy = -976.592013625 [atomicUnit]
Publication: bwang-20150914113837
Title: p-cresol Authored by : bwang
HOMO: -8.57604775995 LUMO: 4.07017042642 [_eV]
Chemical Potential = -2.25293866677 Hardness = 12.6462181864
Electrophicility index = 0.200681838689
Total Potential Energy = -344.446724531 [atomicUnit]
Publication: bwang-20150914113839
Title: ppDDE Authored by : bwang
HOMO: -8.63382837792 LUMO: 0.986517562909 [_eV]
Chemical Potential = -3.82365540751 Hardness = 9.62034594083
Electrophicility index = 0.759865641281
Total Potential Energy = -2372.23689355 [atomicUnit]
Publication: bwang-20150914113841
Title: trans-Chlordane Authored by : bwang
HOMO: -10.6702300558 LUMO: 2.25194340607 [_eV]
Chemical Potential = -4.20914332484 Hardness = 12.9221734618
Electrophicility index = 0.685522740482
Total Potential Energy = -4057.61495301 [atomicUnit]
Publication: bwang-20150921105058
Title: Boron_trifluoride Authored by : bwang
HOMO: -11.8399022543 LUMO: 0.456662427869 [_eV]
Chemical Potential = -5.69161991323 Hardness = 12.2965646822
Electrophicility index = 1.31721899872
Total Potential Energy = -324.69812175 [atomicUnit]
Publication: bwang-20150921105106
Title: Chloromethane Authored by : bwang
HOMO: -8.18964275764 LUMO: 0.2119115043 [_eV]
Chemical Potential = -3.98886562667 Hardness = 8.40155426194
Electrophicility index = 0.946911041193
Total Potential Energy = -500.16544591 [atomicUnit]
Publication: bwang-20150921105112
Title: Hexachlorocyclopentadiene Authored by : bwang
HOMO: -6.83853997727 LUMO: -2.81155596719 [_eV]
Chemical Potential = -4.82504797223 Hardness = 4.02698401008
Electrophicility index = 2.8906357557
Total Potential Energy = -2951.93940896 [atomicUnit]
Publication: bwang-20150921105133
Title: Kepone Authored by : bwang
HOMO: -8.00318466471 LUMO: -2.5762011759 [_eV]
Chemical Potential = -5.28969292031 Hardness = 5.42698348881
Electrophicility index = 2.57793774837
Total Potential Energy = -5058.64734653 [atomicUnit]
Publication: bwang-20150921105139
Title: Nitric_Acid Authored by : bwang
HOMO: -9.23047911737 LUMO: -2.28204999969 [_eV]
Chemical Potential = -5.75626455853 Hardness = 6.94842911768
Electrophicility index = 2.38432177306
Total Potential Energy = -281.003551089 [atomicUnit]
Publication: ostlund-20150702145224
Title: water Authored by : bwang
HOMO: -13.6458367104 LUMO: 5.61463013042 [_eV]
Chemical Potential = -4.01560328998 Hardness = 19.2604668408
Electrophicility index = 0.418605372231
Dipole Moment Average = 2.60922597578 [debye]
Dipole Moment X = -2.64555669038e-16 [debye]
Dipole Moment Y = 5.79482774691e-16 [debye]
Dipole Moment Z = 2.60922597578 [debye]
Total Potential Energy = -75.9842927841 [atomicUnit]
Publication: bwang-20150910141637
Title: Cresol Authored by : bwang
HOMO: -8.49857824867 LUMO: 3.73799154715 [_eV]
Chemical Potential = -2.38029335076 Hardness = 12.2365697958
Electrophicility index = 0.231510812679
Total Potential Energy = -344.46355576 [atomicUnit]
Publication: ostlund-20150702150327
Title: water Authored by : bwang
HOMO: -13.6458367104 LUMO: 5.61463013042 [_eV]
Chemical Potential = -4.01560328998 Hardness = 19.2604668408
Electrophicility index = 0.418605372231
Dipole Moment Average = 2.60922597578 [debye]
Dipole Moment X = -2.64555669038e-16 [debye]
Dipole Moment Y = 5.79482774691e-16 [debye]
Dipole Moment Z = 2.60922597578 [debye]
Total Potential Energy = -75.9842927841 [atomicUnit]
Publication: bwang-20150625111148
Title: propene Authored by : bwang
HOMO: -6.73415457182 LUMO: 0.561334509665 [_eV]
Chemical Potential = -3.08641003108 Hardness = 7.29548908149
Electrophicility index = 0.652864172199
Dipole Moment Average = 0.343934338701 [debye]
Dipole Moment X = 0.00356322335682 [debye]
Dipole Moment Y = 0.343915880379 [debye]
Dipole Moment Z = 2.42078771376e-16 [debye]
Total Potential Energy = -117.904228076 [atomicUnit]
Publication: bwang-20150702115627
Title: benzene Authored by : bwang
HOMO: -6.78668862889 LUMO: 0.168025184086 [_eV]
Chemical Potential = -3.3093317224 Hardness = 6.95471381298
Electrophicility index = 0.787356370328
Dipole Moment Average = 6.93216660098e-14 [debye]
Dipole Moment X = 6.29289751419e-14 [debye]
Dipole Moment Y = 2.9065849505e-14 [debye]
Dipole Moment Z = 7.83491236503e-16 [debye]
Total Potential Energy = -232.197950359 [atomicUnit]
Publication: bwang-20150911091051
Title: 2-Propynenitrile Authored by : bwang
HOMO: -11.585454376 LUMO: 2.71243904537 [_eV]
Chemical Potential = -4.4365076653 Hardness = 14.2978934213
Electrophicility index = 0.688304202731
Total Potential Energy = -168.47856106 [atomicUnit]
Publication: bwang-20150911091053
Title: Acenaphthylene Authored by : bwang
HOMO: -8.08331351337 LUMO: 1.46286934122 [_eV]
Chemical Potential = -3.31022208607 Hardness = 9.54618285459
Electrophicility index = 0.573924176084
Total Potential Energy = -458.907460256 [atomicUnit]
Publication: bwang-20150911091054
Title: Acetic_Acid Authored by : bwang
HOMO: -12.239914885 LUMO: 4.31992761279 [_eV]
Chemical Potential = -3.9599936361 Hardness = 16.5598424978
Electrophicility index = 0.473481242351
Total Potential Energy = -227.67854862 [atomicUnit]
Publication: bwang_1-20150911091054
Title: Acetonitrile Authored by : bwang
HOMO: -12.5310816321 LUMO: 5.32309055431 [_eV]
Chemical Potential = -3.60399553892 Hardness = 17.8541721864
Electrophicility index = 0.36374645962
Total Potential Energy = -131.864061038 [atomicUnit]
Publication: bwang-20150911091055
Title: Acrylamide Authored by : bwang
HOMO: -10.8010966402 LUMO: 2.62534160856 [_eV]
Chemical Potential = -4.08787751583 Hardness = 13.4264382488
Electrophicility index = 0.622307356381
Total Potential Energy = -245.709939859 [atomicUnit]
Publication: bwang-20150911091057
Title: Aldrin Authored by : bwang
HOMO: -9.62287693046 LUMO: 2.69083651004 [_eV]
Chemical Potential = -3.46602021021 Hardness = 12.3137134405
Electrophicility index = 0.487801513151
Total Potential Energy = -3215.48668761 [atomicUnit]
Publication: bwang-20150911091058
Title: Alpha-Aminobutyric_acid Authored by : bwang
HOMO: -11.1654040678 LUMO: 4.21535762309 [_eV]
Chemical Potential = -3.47502322234 Hardness = 15.3807616909
Electrophicility index = 0.392561390603
Total Potential Energy = -360.704416542 [atomicUnit]
Publication: bwang-20150911091059
Title: Amidox Authored by : bwang
HOMO: -9.21014888054 LUMO: 2.5855894569 [_eV]
Chemical Potential = -3.31227971182 Hardness = 11.7957383374
Electrophicility index = 0.465049180285
Total Potential Energy = -1449.66474929 [atomicUnit]
Publication: bwang-20150911091104
Title: Anthracene Authored by : bwang
HOMO: -6.95094074091 LUMO: 1.75513092592 [_eV]
Chemical Potential = -2.59790490749 Hardness = 8.70607166684
Electrophicility index = 0.387609370027
Total Potential Energy = -535.808229276 [atomicUnit]
Publication: bwang-20150911091105
Title: Aspartic_acid Authored by : bwang
HOMO: -11.6332071755 LUMO: 3.07877405321 [_eV]
Chemical Potential = -4.27721656114 Hardness = 14.7119812287
Electrophicility index = 0.621757913719
Total Potential Energy = -509.200083354 [atomicUnit]
Publication: bwang-20150911091110
Title: Aspirochlorine Authored by : bwang
HOMO: -9.13773530147 LUMO: 0.760549963809 [_eV]
Chemical Potential = -4.18859266883 Hardness = 9.89828526528
Electrophicility index = 0.886229689042
Total Potential Energy = -2196.58069263 [atomicUnit]
Publication: bwang-20150911091111
Title: Benzene Authored by : bwang
HOMO: -9.09925023013 LUMO: 3.99476908587 [_eV]
Chemical Potential = -2.55224057213 Hardness = 13.094019316
Electrophicility index = 0.248736914955
Total Potential Energy = -230.622539554 [atomicUnit]
Publication: bwang-20150911091112
Title: Benzoic_acid Authored by : bwang
HOMO: -9.99218970502 LUMO: 1.91221897776 [_eV]
Chemical Potential = -4.03998536363 Hardness = 11.9044086828
Electrophicility index = 0.685522572908
Total Potential Energy = -418.125228768 [atomicUnit]
Publication: bwang-20150911091113
Title: Benzoquinone Authored by : bwang
HOMO: -11.1287477561 LUMO: 0.000219955652672 [_eV]
Chemical Potential = -5.56426390022 Hardness = 11.1289677117
Electrophicility index = 1.39101098831
Total Potential Energy = -379.064080038 [atomicUnit]
Publication: bwang-20150911091114
Title: Beta-Aminoisobutyric_acid Authored by : bwang
HOMO: -10.9973826504 LUMO: 4.57870967075 [_eV]
Chemical Potential = -3.20933648982 Hardness = 15.5760923211
Electrophicility index = 0.330629804079
Total Potential Energy = -360.708161189 [atomicUnit]
Publication: bwang_1-20150911091114
Title: Boron_trifluoride Authored by : bwang
HOMO: -18.2733685293 LUMO: 4.42736072526 [_eV]
Chemical Potential = -6.923003902 Hardness = 22.7007292545
Electrophicility index = 1.05564853203
Total Potential Energy = -323.084461271 [atomicUnit]
Publication: bwang-20150911091115
Title: Camphor Authored by : bwang
HOMO: -10.2843599728 LUMO: 4.05757420376 [_eV]
Chemical Potential = -3.11339288454 Hardness = 14.3419341766
Electrophicility index = 0.337932636357
Total Potential Energy = -462.658380213 [atomicUnit]
Publication: bwang-20150911091117
Title: Captan Authored by : bwang
HOMO: -10.1216132656 LUMO: 2.81057013012 [_eV]
Chemical Potential = -3.65552156772 Hardness = 12.9321833957
Electrophicility index = 0.516650496023
Total Potential Energy = -2325.15487929 [atomicUnit]
Publication: bwang-20150911091119
Title: Chlordane Authored by : bwang
HOMO: -10.2678822102 LUMO: 2.33139641269 [_eV]
Chemical Potential = -3.96824289876 Hardness = 12.5992786229
Electrophicility index = 0.624914813573
Total Potential Energy = -4057.57041429 [atomicUnit]
Publication: bwang-20150911091120
Title: Chloromethane Authored by : bwang
HOMO: -11.882278501 LUMO: 5.30388441911 [_eV]
Chemical Potential = -3.28919704092 Hardness = 17.1861629201
Electrophicility index = 0.31475371275
Total Potential Energy = -499.052300051 [atomicUnit]
Publication: bwang-20150911091121
Title: Chrysene Authored by : bwang
HOMO: -7.35946588181 LUMO: 2.23139065903 [_eV]
Chemical Potential = -2.56403761139 Hardness = 9.59085654084
Electrophicility index = 0.342737316768
Total Potential Energy = -688.413635087 [atomicUnit]
Publication: bwang-20150911091123
Title: Coumarin Authored by : bwang
HOMO: -8.90717330912 LUMO: 1.50717896316 [_eV]
Chemical Potential = -3.69999717298 Hardness = 10.4143522723
Electrophicility index = 0.657265028211
Total Potential Energy = -493.824283865 [atomicUnit]
Publication: bwang-20150911091124
Title: Cresol Authored by : bwang
HOMO: -8.49857824867 LUMO: 3.73799154715 [_eV]
Chemical Potential = -2.38029335076 Hardness = 12.2365697958
Electrophicility index = 0.231510812679
Total Potential Energy = -344.46355576 [atomicUnit]
Publication: bwang_1-20150911091124
Title: Cyanogen Authored by : bwang
HOMO: -13.5079373442 LUMO: 1.65521086937 [_eV]
Chemical Potential = -5.92636323744 Hardness = 15.1631482136
Electrophicility index = 1.15812958916
Total Potential Energy = -184.499302407 [atomicUnit]
Publication: bwang-20150911091125
Title: Cyclohexane Authored by : bwang
HOMO: -11.3837275397 LUMO: 6.03497500789 [_eV]
Chemical Potential = -2.67437626588 Hardness = 17.4187025475
Electrophicility index = 0.205304855284
Total Potential Energy = -234.106973176 [atomicUnit]
Publication: bwang-20150911091126
Title: Cyclopropane_carboxylic_acid Authored by : bwang
HOMO: -11.8365457018 LUMO: 4.1833385253 [_eV]
Chemical Potential = -3.82660358826 Hardness = 16.0198842271
Electrophicility index = 0.45702249823
Total Potential Energy = -304.505154224 [atomicUnit]
Publication: bwang-20150911091128
Title: DDT Authored by : bwang
HOMO: -9.11639747305 LUMO: 2.60895634889 [_eV]
Chemical Potential = -3.25372056208 Hardness = 11.7253538219
Electrophicility index = 0.451444692284
Total Potential Energy = -2832.43577468 [atomicUnit]
Publication: bwang-20150911091130
Title: Decachlorobiphenyl Authored by : bwang
HOMO: -9.48495721359 LUMO: 0.424513232005 [_eV]
Chemical Potential = -4.53022199079 Hardness = 9.90947044559
Electrophicility index = 1.03552008145
Total Potential Energy = -5048.39828644 [atomicUnit]
Publication: bwang-20150911091132
Title: Dicamba Authored by : bwang
HOMO: -9.61949022845 LUMO: 1.46424131334 [_eV]
Chemical Potential = -4.07762445756 Hardness = 11.0837315418
Electrophicility index = 0.750064233971
Total Potential Energy = -1449.65554431 [atomicUnit]
Publication: bwang-20150911091133
Title: Dichloro-difluoro-methane Authored by : bwang
HOMO: -13.2246673238 LUMO: 2.54105068346 [_eV]
Chemical Potential = -5.34180832017 Hardness = 15.7657180073
Electrophicility index = 0.904967224338
Total Potential Energy = -1155.54305289 [atomicUnit]
Publication: bwang-20150911091134
Title: Dichlorobiphenyl Authored by : bwang
HOMO: -8.33862251296 LUMO: 2.09395617651 [_eV]
Chemical Potential = -3.12233316823 Hardness = 10.4325786895
Electrophicility index = 0.467236562675
Total Potential Energy = -1377.74781823 [atomicUnit]
Publication: bwang-20150911091136
Title: Dieldrin Authored by : bwang
HOMO: -9.83166267604 LUMO: 2.54834329035 [_eV]
Chemical Potential = -3.64165969285 Hardness = 12.3800059664
Electrophicility index = 0.535609003522
Total Potential Energy = -3290.27424412 [atomicUnit]
Publication: bwang-20150911091138
Title: Dinitrophenol Authored by : bwang
HOMO: -7.67866413752 LUMO: -1.80013588873 [_eV]
Chemical Potential = -4.73940001313 Hardness = 5.87852824879
Electrophicility index = 1.91050476699
Total Potential Energy = -713.180767571 [atomicUnit]
Publication: bwang-20150911091139
Title: Dioxin Authored by : bwang
HOMO: -8.74959415691 LUMO: 2.34628870285 [_eV]
Chemical Potential = -3.20165272703 Hardness = 11.0958828598
Electrophicility index = 0.461909174513
Total Potential Energy = -2443.99671561 [atomicUnit]
Publication: bwang-20150911091141
Title: Diuron Authored by : bwang
HOMO: -8.6291109951 LUMO: 3.15358123637 [_eV]
Chemical Potential = -2.73776487936 Hardness = 11.7826922315
Electrophicility index = 0.318066380222
Total Potential Energy = -1449.0679704 [atomicUnit]
Publication: bwang-20150911091143
Title: Endrin Authored by : bwang
HOMO: -9.62939277991 LUMO: 2.93361851416 [_eV]
Chemical Potential = -3.34788713287 Hardness = 12.5630112941
Electrophicility index = 0.446085257432
Total Potential Energy = -3290.22070092 [atomicUnit]
Publication: bwang-20150911091144
Title: Ethanoic_acid Authored by : bwang
HOMO: -12.239914885 LUMO: 4.31992761279 [_eV]
Chemical Potential = -3.9599936361 Hardness = 16.5598424978
Electrophicility index = 0.473481242351
Total Potential Energy = -227.67854862 [atomicUnit]
Publication: bwang-20150911091145
Title: Fluorene Authored by : bwang
HOMO: -7.7155861877 LUMO: 2.85239861226 [_eV]
Chemical Potential = -2.43159378772 Hardness = 10.5679848
Electrophicility index = 0.279743416574
Total Potential Energy = -497.954172972 [atomicUnit]
Publication: bwang-20150911091146
Title: Formic_acid Authored by : bwang
HOMO: -12.7128235582 LUMO: 4.02722437615 [_eV]
Chemical Potential = -4.34279959101 Hardness = 16.7400479343
Electrophicility index = 0.563317033549
Total Potential Energy = -188.642861494 [atomicUnit]
Publication: bwang-20150911091148
Title: Heptachlor Authored by : bwang
HOMO: -9.78773344127 LUMO: 2.70380953291 [_eV]
Chemical Potential = -3.54196195418 Hardness = 12.4915429742
Electrophicility index = 0.502159521478
Total Potential Energy = -3597.5083104 [atomicUnit]
Publication: bwang-20150911091150
Title: Heptachlor_epoxide Authored by : bwang
HOMO: -10.0614534613 LUMO: 2.40894417902 [_eV]
Chemical Potential = -3.82625464116 Hardness = 12.4703976404
Electrophicility index = 0.586999107856
Total Potential Energy = -3672.28358513 [atomicUnit]
Publication: bwang-20150911091151
Title: Hexachlorocyclopentadiene Authored by : bwang
HOMO: -9.32248830281 LUMO: 0.730435311981 [_eV]
Chemical Potential = -4.29602649542 Hardness = 10.0529236148
Electrophicility index = 0.917934143166
Total Potential Energy = -2945.88879232 [atomicUnit]
Publication: bwang-20150911091153
Title: Isodrin Authored by : bwang
HOMO: -8.2706646517 LUMO: 3.67193237712 [_eV]
Chemical Potential = -2.29936613729 Hardness = 11.9425970288
Electrophicility index = 0.221354058106
Total Potential Energy = -516.49525064 [atomicUnit]
Publication: bwang-20150911091154
Title: Juglone Authored by : bwang
HOMO: -9.19578074181 LUMO: -0.0361525635075 [_eV]
Chemical Potential = -4.61596665266 Hardness = 9.1596281783
Electrophicility index = 1.16310115016
Total Potential Energy = -606.514288436 [atomicUnit]
Publication: bwang-20150911091156
Title: Kepone Authored by : bwang
HOMO: -11.576306259 LUMO: 1.4946574216 [_eV]
Chemical Potential = -5.04082441871 Hardness = 13.0709636806
Electrophicility index = 0.971998371396
Total Potential Energy = -5047.74170853 [atomicUnit]
Publication: bwang-20150911091158
Title: Lauric_acid Authored by : bwang
HOMO: -11.3096777376 LUMO: 4.42721917603 [_eV]
Chemical Potential = -3.44122928077 Hardness = 15.7368969136
Electrophicility index = 0.376251399111
Total Potential Energy = -617.855703953 [atomicUnit]
Publication: bwang-20150911091200
Title: Lindane Authored by : bwang
HOMO: -11.6512385707 LUMO: 3.0650067327 [_eV]
Chemical Potential = -4.29311591899 Hardness = 14.7162453034
Electrophicility index = 0.626207429746
Total Potential Energy = -2987.31990368 [atomicUnit]
Publication: bwang-20150911091201
Title: Nitric_Acid Authored by : bwang
HOMO: -13.5438695961 LUMO: 1.64407175704 [_eV]
Chemical Potential = -5.9498989195 Hardness = 15.1879413531
Electrophicility index = 1.16544093532
Total Potential Energy = -279.276149907 [atomicUnit]
Publication: bwang_1-20150911091201
Title: Nitrogen_dioxide Authored by : bwang
Total Potential Energy = -203.722719256 [atomicUnit]
Publication: bwang-20150911091202
Title: Nitrophenol Authored by : bwang
HOMO: -9.85047095874 LUMO: 1.20504527969 [_eV]
Chemical Potential = -4.32271283952 Hardness = 11.0555162384
Electrophicility index = 0.845091531231
Total Potential Energy = -508.7927652 [atomicUnit]
Publication: bwang-20150911091204
Title: Oxychlordane Authored by : bwang
HOMO: -10.0114330061 LUMO: 2.54415038009 [_eV]
Chemical Potential = -3.73364131302 Hardness = 12.5555833862
Electrophicility index = 0.555134597313
Total Potential Energy = -4131.11076951 [atomicUnit]
Publication: bwang-20150911091206
Title: Pentachlorophenol Authored by : bwang
HOMO: -9.54314836346 LUMO: 2.04054859723 [_eV]
Chemical Potential = -3.75129988311 Hardness = 11.5836969607
Electrophicility index = 0.607416218708
Total Potential Energy = -2599.74713906 [atomicUnit]
Publication: bwang-20150911091207
Title: Phenanthrene Authored by : bwang
HOMO: -7.69340514492 LUMO: 2.59546871713 [_eV]
Chemical Potential = -2.5489682139 Hardness = 10.288873862
Electrophicility index = 0.315741015129
Total Potential Energy = -535.818331588 [atomicUnit]
Publication: bwang-20150911091208
Title: Phosgene Authored by : bwang
HOMO: -13.3075065953 LUMO: 2.27878240507 [_eV]
Chemical Potential = -5.51436209513 Hardness = 15.5862890004
Electrophicility index = 0.97547881075
Total Potential Energy = -1031.55730329 [atomicUnit]
Publication: bwang-20150911091209
Title: Phosphorus_pentachloride Authored by : bwang
HOMO: -12.3654426388 LUMO: -1.31071053536 [_eV]
Chemical Potential = -6.83807658707 Hardness = 11.0547321034
Electrophicility index = 2.11489934687
Total Potential Energy = -2637.86308721 [atomicUnit]
Publication: bwang-20150911091210
Title: Prometone Authored by : bwang
HOMO: -9.5211491731 LUMO: 3.52045366378 [_eV]
Chemical Potential = -3.00034775466 Hardness = 13.0416028369
Electrophicility index = 0.345129611807
Total Potential Energy = -736.520862467 [atomicUnit]
Publication: bwang-20150911091213
Title: Strychnine Authored by : bwang
HOMO: -7.62364161072 LUMO: 3.50125023906 [_eV]
Chemical Potential = -2.06119568583 Hardness = 11.1248918498
Electrophicility index = 0.190946919424
Total Potential Energy = -1065.67676781 [atomicUnit]
Publication: bwang-20150911091215
Title: Sulfuric_Acid Authored by : bwang
HOMO: -14.4218397131 LUMO: 2.68593372068 [_eV]
Chemical Potential = -5.86795299619 Hardness = 17.1077734337
Electrophicility index = 1.00635165935
Total Potential Energy = -697.590680932 [atomicUnit]
Publication: bwang-20150911091216
Title: Tetrachloro-dibenzo-p-dioxin Authored by : bwang
HOMO: -8.79592852035 LUMO: 2.3270689418 [_eV]
Chemical Potential = -3.23442978927 Hardness = 11.1229974622
Electrophicility index = 0.470266045521
Total Potential Energy = -2443.98204874 [atomicUnit]
Publication: bwang-20150911091217
Title: Thiourea Authored by : bwang
HOMO: -8.77086685684 LUMO: 3.9506015997 [_eV]
Chemical Potential = -2.41013262857 Hardness = 12.7214684565
Electrophicility index = 0.228304590274
Total Potential Energy = -546.533684834 [atomicUnit]
Publication: bwang-20150911091219
Title: Toxaphene Authored by : bwang
HOMO: -10.558403043 LUMO: 2.37532678118 [_eV]
Chemical Potential = -4.09153813091 Hardness = 12.9337298242
Electrophicility index = 0.647171562429
Total Potential Energy = -4058.65038422 [atomicUnit]
Publication: bwang-20150911091221
Title: Tridecane Authored by : bwang
HOMO: -10.9217776328 LUMO: 6.05530799952 [_eV]
Chemical Potential = -2.43323481662 Hardness = 16.9770856323
Electrophicility index = 0.174371261389
Total Potential Energy = -508.389229413 [atomicUnit]
Publication: bwang-20150911091222
Title: carbon_dioxide Authored by : bwang
HOMO: -14.6126761505 LUMO: 4.51292443954 [_eV]
Chemical Potential = -5.04987585546 Hardness = 19.12560059
Electrophicility index = 0.666678309931
Total Potential Energy = -187.513375764 [atomicUnit]
Publication: bwang-20150911091224
Title: dechlorane Authored by : bwang
HOMO: -11.8553496983 LUMO: 2.15484092827 [_eV]
Chemical Potential = -4.85025438503 Hardness = 14.0101906266
Electrophicility index = 0.83956629237
Total Potential Energy = -5891.83191655 [atomicUnit]
Publication: bwang-20150911091228
Title: dechlorane_plus Authored by : bwang
HOMO: -9.91026361373 LUMO: 2.60653048586 [_eV]
Chemical Potential = -3.65186656393 Hardness = 12.5167940996
Electrophicility index = 0.532729439131
Total Potential Energy = -6201.59767409 [atomicUnit]
Publication: bwang-20150911091231
Title: ecoprop Authored by : bwang
HOMO: -8.72302090718 LUMO: 3.23119265349 [_eV]
Chemical Potential = -2.74591412684 Hardness = 11.9542135607
Electrophicility index = 0.315371829093
Total Potential Energy = -1068.84730769 [atomicUnit]
Publication: bwang-20150911091233
Title: ethoxychlor Authored by : bwang
HOMO: -8.35947061344 LUMO: 3.32488616595 [_eV]
Chemical Potential = -2.51729222374 Hardness = 11.6843567794
Electrophicility index = 0.271164269431
Total Potential Energy = -2142.34572821 [atomicUnit]
Publication: bwang-20150911091236
Title: irex Authored by : bwang
HOMO: -11.8553284474 LUMO: 2.15377067256 [_eV]
Chemical Potential = -4.85077888745 Hardness = 14.00909912
Electrophicility index = 0.839813310382
Total Potential Energy = -5891.831957 [atomicUnit]
Publication: bwang-20150911091240
Title: n-pentacosane Authored by : bwang
HOMO: -10.646471053 LUMO: 6.02757322736 [_eV]
Chemical Potential = -2.3094489128 Hardness = 16.6740442803
Electrophicility index = 0.159935831739
Total Potential Energy = -976.599369599 [atomicUnit]
Publication: bwang-20150911091242
Title: p-cresol Authored by : bwang
HOMO: -8.23442863659 LUMO: 3.73142957208 [_eV]
Chemical Potential = -2.25149953225 Hardness = 11.9658582087
Electrophicility index = 0.211821419548
Total Potential Energy = -344.461987659 [atomicUnit]
Publication: bwang-20150911091244
Title: ppDDE Authored by : bwang
HOMO: -8.56892441493 LUMO: 1.33545509292 [_eV]
Chemical Potential = -3.616734661 Hardness = 9.90437950785
Electrophicility index = 0.660352806439
Total Potential Energy = -2372.27920217 [atomicUnit]
Publication: bwang-20150911091246
Title: trans-Chlordane Authored by : bwang
HOMO: -10.269797028 LUMO: 2.33134841505 [_eV]
Chemical Potential = -3.96922430648 Hardness = 12.6011454431
Electrophicility index = 0.625131328987
Total Potential Energy = -4057.5706333 [atomicUnit]
Total time = 62.8910000324 number of systems analyzed = 164
Jump to NWCHEM,PSI4,GAMESS,HYPERCHEM
PSI4
Finding all calculations made by QC package: psi4
Publication: bwang-20150619161604
Title: WATER Authored by : OSTLUND
HOMO: -13.5569906566 LUMO: 5.79670220177 [_eV]
Chemical Potential = -3.8801442274 Hardness = 19.3536928583
Electrophicility index = 0.38895727383
Dipole Moment Average = 2.19898320639 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 2.19898320639 [debye]
Electronic Energy = -85.2992027054 [atomicUnit]
Nuclear Repulsion Energy = 9.28848204858 [atomicUnit]
Total Potential Energy = -76.0107206568 [atomicUnit]
Publication: mirek-rda-1-20150919141941
Title: Kepone Authored by : MIREK
HOMO: -7.99758481695 LUMO: -2.56775799132 [_eV]
Chemical Potential = -5.28267140413 Hardness = 5.42982682563
Electrophicility index = 2.56975204368
Dipole Moment Average = 1.36654499402 [debye]
Dipole Moment X = 0.960206545824 [debye]
Dipole Moment Y = -0.000151257861687 [debye]
Dipole Moment Z = 0.972341805723 [debye]
Electronic Energy = -5058.63295098 [atomicUnit]
Nuclear Repulsion Energy = 3907.49974613 [atomicUnit]
Publication: mirek-rda-1-20150923030056
Title: Prometone Authored by : MIREK
HOMO: -6.28068861038 LUMO: 0.134048642451 [_eV]
Chemical Potential = -3.07331998397 Hardness = 6.41473725283
Electrophicility index = 0.736218441346
Dipole Moment Average = 2.43918012888 [debye]
Dipole Moment X = -2.3758923947 [debye]
Dipole Moment Y = 0.530461309749 [debye]
Dipole Moment Z = -0.152793418715 [debye]
Electronic Energy = -741.811267265 [atomicUnit]
Nuclear Repulsion Energy = 1157.4870942 [atomicUnit]
Publication: mirek-20150910164515
Title: n/a Authored by : MIREK
HOMO: -6.09521438606 LUMO: -2.08236525588 [_eV]
Chemical Potential = -4.08878982097 Hardness = 4.01284913018
Electrophicility index = 2.08308382121
Dipole Moment Average = 11.1808995763 [debye]
Dipole Moment X = -4.70861767602 [debye]
Dipole Moment Y = -10.1317405821 [debye]
Dipole Moment Z = 0.43504906896 [debye]
Electronic Energy = -1341.17789389 [atomicUnit]
Nuclear Repulsion Energy = 2683.63875207 [atomicUnit]
Publication: mirek-rda-1-20150919133134
Title: 2-Acetylaminofluorene Authored by : MIREK
HOMO: -5.71457206211 LUMO: -1.13703495738 [_eV]
Chemical Potential = -3.42580350975 Hardness = 4.57753710472
Electrophicility index = 1.28192622134
Dipole Moment Average = 3.85277370033 [debye]
Dipole Moment X = 2.77404575041 [debye]
Dipole Moment Y = -2.67362093869 [debye]
Dipole Moment Z = 0.0169244437073 [debye]
Electronic Energy = -709.686933927 [atomicUnit]
Nuclear Repulsion Energy = 1070.51954125 [atomicUnit]
Publication: mirek-rda-1-20150919133142
Title: 2-Propynenitrile Authored by : MIREK
HOMO: -8.7618539317 LUMO: -1.79092608254 [_eV]
Chemical Potential = -5.27639000712 Hardness = 6.97092784916
Electrophicility index = 1.9968856449
Dipole Moment Average = 3.8207362482 [debye]
Dipole Moment X = -7.75077872617e-162 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 3.8207362482 [debye]
Electronic Energy = -169.63783621 [atomicUnit]
Nuclear Repulsion Energy = 77.2558404884 [atomicUnit]
Publication: mirek-rda-1-20150919133320
Title: Acenaphthylene Authored by : MIREK
HOMO: -6.11113619064 LUMO: -2.19162206743 [_eV]
Chemical Potential = -4.15137912903 Hardness = 3.91951412321
Electrophicility index = 2.19848023648
Dipole Moment Average = 0.310224998392 [debye]
Dipole Moment X = -0.257184350963 [debye]
Dipole Moment Y = 0.173481290521 [debye]
Dipole Moment Z = 3.29620096618e-05 [debye]
Electronic Energy = -462.242202802 [atomicUnit]
Nuclear Repulsion Energy = 612.944594164 [atomicUnit]
Publication: mirek-rda-1-20150919133336
Title: Acetic_Acid Authored by : MIREK
HOMO: -7.75011387359 LUMO: -0.0311375153357 [_eV]
Chemical Potential = -3.89062569446 Hardness = 7.71897635825
Electrophicility index = 0.980503605133
Dipole Moment Average = 4.29076102323 [debye]
Dipole Moment X = 4.25226128343 [debye]
Dipole Moment Y = -0.573501020467 [debye]
Dipole Moment Z = -0.000845806374808 [debye]
Electronic Energy = -229.172569963 [atomicUnit]
Nuclear Repulsion Energy = 120.962189705 [atomicUnit]
Publication: mirek-rda-1-20150919133347
Title: Acetonitrile Authored by : MIREK
HOMO: -9.18499498261 LUMO: 0.538126373967 [_eV]
Chemical Potential = -4.32343430432 Hardness = 9.72312135657
Electrophicility index = 0.961218290829
Dipole Moment Average = 3.94135623566 [debye]
Dipole Moment X = 8.86634396339e-06 [debye]
Dipole Moment Y = 3.94135623564 [debye]
Dipole Moment Z = -9.91103256572e-06 [debye]
Electronic Energy = -132.806797912 [atomicUnit]
Nuclear Repulsion Energy = 58.6676737741 [atomicUnit]
Publication: mirek-rda-1-20150919133407
Title: Acrylamide Authored by : MIREK
HOMO: -7.15381633401 LUMO: -1.40252000464 [_eV]
Chemical Potential = -4.27816816933 Hardness = 5.75129632936
Electrophicility index = 1.59118239062
Dipole Moment Average = 3.93328476488 [debye]
Dipole Moment X = 0.948674819842 [debye]
Dipole Moment Y = 3.81716454032 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -247.393105479 [atomicUnit]
Nuclear Repulsion Energy = 162.807859442 [atomicUnit]
Publication: mirek-rda-1-20150919133628
Title: Aldrin Authored by : MIREK
HOMO: -7.12493686072 LUMO: -1.29786880532 [_eV]
Chemical Potential = -4.21140283302 Hardness = 5.8270680554
Electrophicility index = 1.52185573031
Dipole Moment Average = 3.14791876877 [debye]
Dipole Moment X = -2.80732168145 [debye]
Dipole Moment Y = -0.000185885763436 [debye]
Dipole Moment Z = 1.42419714826 [debye]
Electronic Energy = -3223.53951928 [atomicUnit]
Nuclear Repulsion Energy = 2402.98283764 [atomicUnit]
Publication: mirek-rda-1-20150919133718
Title: Alpha-Aminobutyric_acid Authored by : MIREK
HOMO: -7.05092151879 LUMO: -0.214439591862 [_eV]
Chemical Potential = -3.63268055532 Hardness = 6.83648192693
Electrophicility index = 0.965143194854
Dipole Moment Average = 3.18221351519 [debye]
Dipole Moment X = 0.622002574111 [debye]
Dipole Moment Y = 1.45895587905 [debye]
Dipole Moment Z = -2.75881195391 [debye]
Electronic Energy = -363.197302418 [atomicUnit]
Nuclear Repulsion Energy = 323.027609591 [atomicUnit]
Publication: mirek-rda-1-20150919133845
Title: Amidox Authored by : MIREK
HOMO: -6.66918608003 LUMO: -1.2324096254 [_eV]
Chemical Potential = -3.95079785272 Hardness = 5.43677645463
Electrophicility index = 1.43548330553
Dipole Moment Average = 5.22207093172 [debye]
Dipole Moment X = 3.84770905992 [debye]
Dipole Moment Y = -3.53060327187 [debye]
Dipole Moment Z = 0.000585502149063 [debye]
Electronic Energy = -1454.78666349 [atomicUnit]
Nuclear Repulsion Energy = 930.847652994 [atomicUnit]
Publication: mirek-rda-1-20150919133855
Title: Anhydrite Authored by : MIREK
HOMO: -5.5879434881 LUMO: -1.91112681251 [_eV]
Chemical Potential = -3.7495351503 Hardness = 3.67681667559
Electrophicility index = 1.91184590963
Dipole Moment Average = 0.0661629510207 [debye]
Dipole Moment X = 0.0661628974808 [debye]
Dipole Moment Y = -8.41707079147e-05 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -678.760766523 [atomicUnit]
Nuclear Repulsion Energy = 10.4624869553 [atomicUnit]
Publication: mirek-rda-1-20150919133905
Title: Anhydrite1 Authored by : MIREK
HOMO: -5.58794348818 LUMO: -1.91112681267 [_eV]
Chemical Potential = -3.74953515042 Hardness = 3.67681667551
Electrophicility index = 1.91184590979
Dipole Moment Average = 0.066162951133 [debye]
Dipole Moment X = 0.0661628975931 [debye]
Dipole Moment Y = -8.41706963081e-05 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -678.760766523 [atomicUnit]
Nuclear Repulsion Energy = 10.4624869541 [atomicUnit]
Publication: mirek-rda-1-20150919134038
Title: Anthracene Authored by : MIREK
HOMO: -5.51881034053 LUMO: -1.94235151001 [_eV]
Chemical Potential = -3.73058092527 Hardness = 3.57645883052
Electrophicility index = 1.94567233952
Dipole Moment Average = 3.1838246069e-05 [debye]
Dipole Moment X = -3.92798986701e-06 [debye]
Dipole Moment Y = 1.91416444178e-05 [debye]
Dipole Moment Z = 2.51364726511e-05 [debye]
Electronic Energy = -539.711671508 [atomicUnit]
Nuclear Repulsion Energy = 768.201617146 [atomicUnit]
Publication: mirek-rda-1-20150919134052
Title: Apatite Authored by : MIREK
HOMO: -4.1932514497 LUMO: -1.01811148937 [_eV]
Chemical Potential = -2.60568146954 Hardness = 3.17513996033
Electrophicility index = 1.06917742297
Dipole Moment Average = 0.0 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -677.587518913 [atomicUnit]
Nuclear Repulsion Energy = n/a [atomicUnit]
Publication: mirek-rda-1-20150919134143
Title: Aspartic_acid Authored by : MIREK
HOMO: -7.33746182613 LUMO: -0.958812619711 [_eV]
Chemical Potential = -4.14813722292 Hardness = 6.37864920642
Electrophicility index = 1.34879986838
Dipole Moment Average = 4.62795148346 [debye]
Dipole Moment X = 3.65867825659 [debye]
Dipole Moment Y = -1.27874437605 [debye]
Dipole Moment Z = 2.52919377841 [debye]
Electronic Energy = -512.514571309 [atomicUnit]
Nuclear Repulsion Energy = 472.168617204 [atomicUnit]
Publication: mirek-rda-1-20150919134438
Title: Aspirochlorine Authored by : MIREK
HOMO: -6.51538765232 LUMO: -2.44535794439 [_eV]
Chemical Potential = -4.48037279836 Hardness = 4.07002970793
Electrophicility index = 2.46604347545
Dipole Moment Average = 2.35027419937 [debye]
Dipole Moment X = 0.113784823507 [debye]
Dipole Moment Y = -0.528255352722 [debye]
Dipole Moment Z = 2.28731023442 [debye]
Electronic Energy = -2205.15714251 [atomicUnit]
Nuclear Repulsion Energy = 2360.66573174 [atomicUnit]
Publication: mirek-rda-1-20150919134444
Title: Barium_Chloride Authored by : MIREK
HOMO: -9.137736453 LUMO: -0.0979487342676 [_eV]
Chemical Potential = -4.61784259364 Hardness = 9.03978771874
Electrophicility index = 1.17947848352
Dipole Moment Average = 1.20651372878 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 1.20651372878 [debye]
Electronic Energy = -460.843044406 [atomicUnit]
Nuclear Repulsion Energy = 7.00901790713 [atomicUnit]
Publication: mirek-rda-1-20150919134456
Title: Benzene Authored by : MIREK
HOMO: -7.02937994952 LUMO: -0.328878933024 [_eV]
Chemical Potential = -3.67912944127 Hardness = 6.7005010165
Electrophicility index = 1.01007323276
Dipole Moment Average = 2.44241217911e-06 [debye]
Dipole Moment X = 2.31308448161e-06 [debye]
Dipole Moment Y = 7.84230472262e-07 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -232.333411226 [atomicUnit]
Nuclear Repulsion Energy = 204.052729937 [atomicUnit]
Publication: mirek-rda-1-20150919134525
Title: Benzoic_acid Authored by : MIREK
HOMO: -7.60615631037 LUMO: -1.77489062441 [_eV]
Chemical Potential = -4.69052346739 Hardness = 5.83126568596
Electrophicility index = 1.88646955764
Dipole Moment Average = 4.79340552091 [debye]
Dipole Moment X = 2.41692531153 [debye]
Dipole Moment Y = 4.13946959481 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -420.972795804 [atomicUnit]
Nuclear Repulsion Energy = 405.581817366 [atomicUnit]
Publication: mirek-rda-1-20150919134542
Title: Benzoquinone Authored by : MIREK
HOMO: -7.64863147524 LUMO: -3.7825274574 [_eV]
Chemical Potential = -5.71557946632 Hardness = 3.86610401783
Electrophicility index = 4.22490554899
Dipole Moment Average = 2.09577965006e-05 [debye]
Dipole Moment X = -1.82178387143e-05 [debye]
Dipole Moment Y = -1.03604819742e-05 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -381.592240663 [atomicUnit]
Nuclear Repulsion Energy = 323.330253162 [atomicUnit]
Publication: mirek-rda-1-20150919134615
Title: Beta-Aminoisobutyric_acid Authored by : MIREK
HOMO: -7.12274227983 LUMO: -0.0311826732244 [_eV]
Chemical Potential = -3.57696247653 Hardness = 7.09155960661
Electrophicility index = 0.902104844932
Dipole Moment Average = 6.30742468025 [debye]
Dipole Moment X = -0.44238612401 [debye]
Dipole Moment Y = 4.52300036021 [debye]
Dipole Moment Z = -4.37382765503 [debye]
Electronic Energy = -363.207523714 [atomicUnit]
Nuclear Repulsion Energy = 324.568622445 [atomicUnit]
Publication: mirek-rda-1-20150919134656
Title: Borax Authored by : MIREK
HOMO: -8.6250491984 LUMO: -1.71039201402 [_eV]
Chemical Potential = -5.16772060621 Hardness = 6.91465718437
Electrophicility index = 1.9310672642
Dipole Moment Average = 2.76511867517 [debye]
Dipole Moment X = 2.66214137817 [debye]
Dipole Moment Y = -0.380022925593 [debye]
Dipole Moment Z = 0.643791228956 [debye]
Electronic Energy = -627.965261188 [atomicUnit]
Nuclear Repulsion Energy = 592.282992455 [atomicUnit]
Publication: mirek-rda-1-20150919134701
Title: Boron_trifluoride Authored by : MIREK
HOMO: -11.8288417569 LUMO: 0.474989503262 [_eV]
Chemical Potential = -5.67692612684 Hardness = 12.3038312602
Electrophicility index = 1.30965264266
Dipole Moment Average = 6.37063959879e-05 [debye]
Dipole Moment X = 6.14922752534e-05 [debye]
Dipole Moment Y = 1.6649473683e-05 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -324.696380208 [atomicUnit]
Nuclear Repulsion Energy = 110.815813841 [atomicUnit]
Publication: mirek-rda-1-20150919134704
Title: Calcium_sulfide Authored by : MIREK
HOMO: -5.64443769651 LUMO: -1.97867042768 [_eV]
Chemical Potential = -3.8115540621 Hardness = 3.66576726883
Electrophicility index = 1.98156938274
Dipole Moment Average = 4.55189773742 [debye]
Dipole Moment X = 4.53977101394 [debye]
Dipole Moment Y = 0.332042396266 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -678.762676959 [atomicUnit]
Nuclear Repulsion Energy = 10.6376930949 [atomicUnit]
Publication: mirek-rda-1-20150919134822
Title: Camphor Authored by : MIREK
HOMO: -6.52506828336 LUMO: -0.507977304392 [_eV]
Chemical Potential = -3.51652279388 Hardness = 6.01709097897
Electrophicility index = 1.02756735797
Dipole Moment Average = 3.08843251097 [debye]
Dipole Moment X = 0.0438425027281 [debye]
Dipole Moment Y = -2.32235147502 [debye]
Dipole Moment Z = 2.03547951015 [debye]
Electronic Energy = -466.08871031 [atomicUnit]
Nuclear Repulsion Energy = 686.722308417 [atomicUnit]
Publication: mirek-rda-1-20150919135012
Title: Chlordane Authored by : MIREK
HOMO: -7.54117629433 LUMO: -1.55292165375 [_eV]
Chemical Potential = -4.54704897404 Hardness = 5.98825464058
Electrophicility index = 1.72635063247
Dipole Moment Average = 2.46873635349 [debye]
Dipole Moment X = 1.46464588506 [debye]
Dipole Moment Y = 0.523717170891 [debye]
Dipole Moment Z = -1.91707901228 [debye]
Electronic Energy = -4066.61423626 [atomicUnit]
Nuclear Repulsion Energy = 2781.22947755 [atomicUnit]
Publication: mirek-rda-1-20150919135025
Title: Chloromethane Authored by : MIREK
HOMO: -8.17858646149 LUMO: 0.260827042114 [_eV]
Chemical Potential = -3.95887970969 Hardness = 8.43941350361
Electrophicility index = 0.928543704435
Dipole Moment Average = 1.97141418691 [debye]
Dipole Moment X = -4.44520621007e-06 [debye]
Dipole Moment Y = 1.9714141869 [debye]
Dipole Moment Z = -5.6129740673e-06 [debye]
Electronic Energy = -500.164492612 [atomicUnit]
Nuclear Repulsion Energy = 51.0141506695 [atomicUnit]
Publication: mirek-rda-1-20150919135247
Title: Chrysene Authored by : MIREK
HOMO: -5.80921382991 LUMO: -1.55720840924 [_eV]
Chemical Potential = -3.68321111957 Hardness = 4.25200542067
Electrophicility index = 1.59525245257
Dipole Moment Average = 6.12623729791e-05 [debye]
Dipole Moment X = -1.08623365153e-06 [debye]
Dipole Moment Y = 3.37248638139e-06 [debye]
Dipole Moment Z = -6.11598297504e-05 [debye]
Electronic Energy = -693.411357402 [atomicUnit]
Nuclear Repulsion Energy = 1140.37412356 [atomicUnit]
Publication: mirek-rda-1-20150919135406
Title: Coumarin Authored by : MIREK
HOMO: -6.78701466487 LUMO: -2.16671028544 [_eV]
Chemical Potential = -4.47686247516 Hardness = 4.62030437943
Electrophicility index = 2.1689369331
Dipole Moment Average = 4.82831940177 [debye]
Dipole Moment X = -3.57359037363 [debye]
Dipole Moment Y = -3.22107648797 [debye]
Dipole Moment Z = 0.408394840426 [debye]
Electronic Energy = -497.201565743 [atomicUnit]
Nuclear Repulsion Energy = 554.697834392 [atomicUnit]
Publication: mirek-rda-1-20150919135422
Title: Cyanogen Authored by : MIREK
HOMO: -10.3463865086 LUMO: -2.73061491258 [_eV]
Chemical Potential = -6.5385007106 Hardness = 7.61577159604
Electrophicility index = 2.80680631
Dipole Moment Average = 0.0 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -185.722415612 [atomicUnit]
Nuclear Repulsion Energy = 77.0516802037 [atomicUnit]
Publication: mirek-rda-1-20150919135504
Title: Cyclohexane Authored by : MIREK
HOMO: -8.12183012677 LUMO: 0.955678704731 [_eV]
Chemical Potential = -3.58307571102 Hardness = 9.0775088315
Electrophicility index = 0.707156103575
Dipole Moment Average = 5.98659505288e-07 [debye]
Dipole Moment X = -1.57747661732e-07 [debye]
Dipole Moment Y = -5.21589336103e-07 [debye]
Dipole Moment Z = -2.47898049515e-07 [debye]
Electronic Energy = -235.965483883 [atomicUnit]
Nuclear Repulsion Energy = 255.752561205 [atomicUnit]
Publication: mirek-rda-1-20150919135720
Title: Decachlorobiphenyl Authored by : MIREK
HOMO: -7.31639541643 LUMO: -1.85924274907 [_eV]
Chemical Potential = -4.58781908275 Hardness = 5.45715266736
Electrophicility index = 1.92848589906
Dipole Moment Average = 0.000489641984774 [debye]
Dipole Moment X = 0.000191935391873 [debye]
Dipole Moment Y = -0.000380799481669 [debye]
Dipole Moment Z = 0.000240627997874 [debye]
Electronic Energy = -5059.71585274 [atomicUnit]
Nuclear Repulsion Energy = 3515.30189769 [atomicUnit]
Publication: mirek-rda-1-20150919135833
Title: Dicamba Authored by : MIREK
HOMO: -6.989047868 LUMO: -1.96643482912 [_eV]
Chemical Potential = -4.47774134856 Hardness = 5.02261303888
Electrophicility index = 1.99598968002
Dipole Moment Average = 6.20600927755 [debye]
Dipole Moment X = 2.14562384166 [debye]
Dipole Moment Y = 5.82330228235 [debye]
Dipole Moment Z = -0.00010713918275 [debye]
Electronic Energy = -1454.77512837 [atomicUnit]
Nuclear Repulsion Energy = 990.582732266 [atomicUnit]
Publication: mirek-rda-1-20150919135841
Title: Dichloro-difluoro-methane Authored by : MIREK
HOMO: -9.15174161424 LUMO: -1.16350089859 [_eV]
Chemical Potential = -5.15762125642 Hardness = 7.98824071565
Electrophicility index = 1.66501348492
Dipole Moment Average = 0.30509980655 [debye]
Dipole Moment X = 0.249108857522 [debye]
Dipole Moment Y = -0.176155240711 [debye]
Dipole Moment Z = 1.51885372675e-05 [debye]
Electronic Energy = -1158.3387648 [atomicUnit]
Nuclear Repulsion Energy = 302.278587978 [atomicUnit]
Publication: mirek-rda-1-20150919135933
Title: Dichlorobiphenyl Authored by : MIREK
HOMO: -6.5228951095 LUMO: -1.74347365705 [_eV]
Chemical Potential = -4.13318438328 Hardness = 4.77942145246
Electrophicility index = 1.78716329122
Dipole Moment Average = 3.04026575787 [debye]
Dipole Moment X = -1.54404800893 [debye]
Dipole Moment Y = 2.61899439186 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -1382.67582236 [atomicUnit]
Nuclear Repulsion Energy = 1004.96551477 [atomicUnit]
Publication: mirek-rda-1-20150919140028
Title: Dichlorobiphenyl_pcb-4 Authored by : MIREK
HOMO: -6.52289512899 LUMO: -1.74347362391 [_eV]
Chemical Potential = -4.13318437645 Hardness = 4.77942150508
Electrophicility index = 1.78716326563
Dipole Moment Average = 3.04026571953 [debye]
Dipole Moment X = -1.54404779224 [debye]
Dipole Moment Y = 2.61899447511 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -1382.67582236 [atomicUnit]
Nuclear Repulsion Energy = 1004.96551234 [atomicUnit]
Publication: mirek-rda-1-20150919140042
Title: Dichloroethane Authored by : MIREK
HOMO: -8.44100077892 LUMO: -0.296973809139 [_eV]
Chemical Potential = -4.36898729403 Hardness = 8.14402696979
Electrophicility index = 1.17190488478
Dipole Moment Average = 2.27805039271e-06 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = -2.27805039271e-06 [debye]
Electronic Energy = -999.125648057 [atomicUnit]
Nuclear Repulsion Energy = 193.434721433 [atomicUnit]
Publication: mirek-rda-1-20150919140257
Title: Dieldrin Authored by : MIREK
HOMO: -7.27887106907 LUMO: -1.36554100896 [_eV]
Chemical Potential = -4.32220603901 Hardness = 5.91333006011
Electrophicility index = 1.57960614863
Dipole Moment Average = 1.42176478385 [debye]
Dipole Moment X = -1.24384430183 [debye]
Dipole Moment Y = -0.530438685479 [debye]
Dipole Moment Z = -0.439205253084 [debye]
Electronic Energy = -3298.77338121 [atomicUnit]
Nuclear Repulsion Energy = 2587.40500754 [atomicUnit]
Publication: mirek-rda-1-20150919140359
Title: Dinitrophenol Authored by : MIREK
HOMO: -6.47275749634 LUMO: -4.11290415318 [_eV]
Chemical Potential = -5.29283082476 Hardness = 2.35985334316
Electrophicility index = 5.93555066053
Dipole Moment Average = 8.83317192552 [debye]
Dipole Moment X = 2.45335555159 [debye]
Dipole Moment Y = 8.44669116995 [debye]
Dipole Moment Z = 0.812022833896 [debye]
Electronic Energy = -717.929446708 [atomicUnit]
Nuclear Repulsion Energy = 770.97793837 [atomicUnit]
Publication: mirek-rda-1-20150919140537
Title: Dioxin Authored by : MIREK
HOMO: -6.19227568851 LUMO: -1.46231584932 [_eV]
Chemical Potential = -3.82729576891 Hardness = 4.7299598392
Electrophicility index = 1.54844791507
Dipole Moment Average = 7.22210890928e-05 [debye]
Dipole Moment X = 4.56713608633e-06 [debye]
Dipole Moment Y = -5.87892376054e-06 [debye]
Dipole Moment Z = -7.18363782017e-05 [debye]
Electronic Energy = -2451.25286297 [atomicUnit]
Nuclear Repulsion Energy = 1663.08328309 [atomicUnit]
Publication: mirek-rda-1-20150919140705
Title: Diuron Authored by : MIREK
HOMO: -6.19940304633 LUMO: -0.834585051896 [_eV]
Chemical Potential = -3.51699404911 Hardness = 5.36481799443
Electrophicility index = 1.15281144247
Dipole Moment Average = 5.63891882692 [debye]
Dipole Moment X = 1.37798404706 [debye]
Dipole Moment Y = -5.46782554485 [debye]
Dipole Moment Z = -0.038069852833 [debye]
Electronic Energy = -1454.38411273 [atomicUnit]
Nuclear Repulsion Energy = 1047.37208513 [atomicUnit]
Publication: mirek-rda-1-20150919142207
Title: Lauric_acid Authored by : MIREK
HOMO: -7.66078169841 LUMO: 0.0515855856189 [_eV]
Chemical Potential = -3.8045980564 Hardness = 7.71236728403
Electrophicility index = 0.938425637528
Dipole Moment Average = 4.13663806574 [debye]
Dipole Moment X = 4.12769501114 [debye]
Dipole Moment Y = 0.271860956978 [debye]
Dipole Moment Z = -4.51408296702e-05 [debye]
Electronic Energy = -622.451825108 [atomicUnit]
Nuclear Repulsion Energy = 828.283807335 [atomicUnit]
Publication: mirek-rda-1-20150919142313
Title: Lindane Authored by : MIREK
HOMO: -8.32981346179 LUMO: -1.56222195972 [_eV]
Chemical Potential = -4.94601771076 Hardness = 6.76759150207
Electrophicility index = 1.80737055329
Dipole Moment Average = 2.00503755875 [debye]
Dipole Moment X = -1.15760868016 [debye]
Dipole Moment Y = 1.63710651932 [debye]
Dipole Moment Z = -1.62103175395e-06 [debye]
Electronic Energy = -2993.72911737 [atomicUnit]
Nuclear Repulsion Energy = 1503.77489176 [atomicUnit]
Publication: mirek-rda-1-20150928185937
Title: Strychnine Authored by : MIREK
HOMO: -4.55692992024 LUMO: -3.95392103372 [_eV]
Chemical Potential = -4.25542547698 Hardness = 0.603008886514
Electrophicility index = 15.0152397378
Dipole Moment Average = 4.97090822986 [debye]
Dipole Moment X = -1.19722371425 [debye]
Dipole Moment Y = -2.78214677339 [debye]
Dipole Moment Z = -3.94160415809 [debye]
Electronic Energy = -1073.62318901 [atomicUnit]
Nuclear Repulsion Energy = 2313.41094255 [atomicUnit]
Publication: mirek-rda-1-20150928185954
Title: Sulfuric_Acid Authored by : MIREK
HOMO: -8.77837477638 LUMO: -0.442451815457 [_eV]
Chemical Potential = -4.61041329592 Hardness = 8.33592296092
Electrophicility index = 1.27495844544
Dipole Moment Average = 1.04910730417 [debye]
Dipole Moment X = 0.856590936578 [debye]
Dipole Moment Y = 0.605704630474 [debye]
Dipole Moment Z = 6.04075128155e-05 [debye]
Electronic Energy = -700.405171244 [atomicUnit]
Nuclear Repulsion Energy = 286.645599427 [atomicUnit]
Publication: mirek-rda-1-20150928190114
Title: Tetrachloro-dibenzo-p-dioxin Authored by : MIREK
HOMO: -6.16574812681 LUMO: -1.42988947675 [_eV]
Chemical Potential = -3.79781880178 Hardness = 4.73585865005
Electrophicility index = 1.52278907765
Dipole Moment Average = 3.18929547629 [debye]
Dipole Moment X = 1.65349442424 [debye]
Dipole Moment Y = -2.66008077851 [debye]
Dipole Moment Z = -0.601275374424 [debye]
Electronic Energy = -2451.24041774 [atomicUnit]
Nuclear Repulsion Energy = 1777.6839851 [atomicUnit]
Publication: mirek-rda-1-20150928190122
Title: Thiourea Authored by : MIREK
HOMO: -5.63957614397 LUMO: 0.0187382046381 [_eV]
Chemical Potential = -2.81041896967 Hardness = 5.65831434861
Electrophicility index = 0.697951218193
Dipole Moment Average = 5.50774227253 [debye]
Dipole Moment X = -4.76984169002 [debye]
Dipole Moment Y = -2.75387639388 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -548.319353557 [atomicUnit]
Nuclear Repulsion Energy = 157.450693133 [atomicUnit]
Publication: mirek-rda-1-20150928190310
Title: Toxaphene Authored by : MIREK
HOMO: -7.58956145932 LUMO: -1.76582440821 [_eV]
Chemical Potential = -4.67769293376 Hardness = 5.82373705111
Electrophicility index = 1.87858852405
Dipole Moment Average = 3.00967072865 [debye]
Dipole Moment X = 2.02786710674 [debye]
Dipole Moment Y = -1.74749140808 [debye]
Dipole Moment Z = 1.37555322361 [debye]
Electronic Energy = -4067.74920706 [atomicUnit]
Nuclear Repulsion Energy = 2995.47088405 [atomicUnit]
Publication: mirek-rda-1-20150928190526
Title: Tridecane Authored by : MIREK
HOMO: -7.99989950385 LUMO: 0.930416045883 [_eV]
Chemical Potential = -3.53474172898 Hardness = 8.93031554973
Electrophicility index = 0.699549697938
Dipole Moment Average = 0.085865242443 [debye]
Dipole Moment X = 0.0701085850644 [debye]
Dipole Moment Y = 0.0495744506748 [debye]
Dipole Moment Z = 6.0156900825e-07 [debye]
Electronic Energy = -512.470373016 [atomicUnit]
Nuclear Repulsion Energy = 751.309349078 [atomicUnit]
Publication: mirek-rda-1-20150919142443
Title: Mecoprop Authored by : MIREK
HOMO: -6.27377545648 LUMO: -0.763308676011 [_eV]
Chemical Potential = -3.51854206624 Hardness = 5.51046678047
Electrophicility index = 1.12332936257
Dipole Moment Average = 5.014113554 [debye]
Dipole Moment X = 2.74949121588 [debye]
Dipole Moment Y = 2.35240826773 [debye]
Dipole Moment Z = 3.47099526478 [debye]
Electronic Energy = -1073.82581518 [atomicUnit]
Nuclear Repulsion Energy = 974.243227119 [atomicUnit]
Publication: mirek-rda-1-20150920102340
Title: Oxychlordane Authored by : MIREK
HOMO: -7.43894673062 LUMO: -1.50799475172 [_eV]
Chemical Potential = -4.47347074117 Hardness = 5.9309519789
Electrophicility index = 1.68707658933
Dipole Moment Average = 3.8509578954 [debye]
Dipole Moment X = -0.231433055967 [debye]
Dipole Moment Y = 3.82524112584 [debye]
Dipole Moment Z = -0.379270064581 [debye]
Electronic Energy = -4140.5807026 [atomicUnit]
Nuclear Repulsion Energy = 2948.65586546 [atomicUnit]
Publication: mirek-rda-1-20150920102405
Title: Pentachlorophenol Authored by : MIREK
HOMO: -6.92931023687 LUMO: -1.62698532326 [_eV]
Chemical Potential = -4.27814778007 Hardness = 5.30232491361
Electrophicility index = 1.7258984244
Dipole Moment Average = 1.76453502549 [debye]
Dipole Moment X = -0.358341849859 [debye]
Dipole Moment Y = -1.72776589121 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -2605.71604841 [atomicUnit]
Nuclear Repulsion Energy = 1226.11073321 [atomicUnit]
Publication: mirek-rda-1-20150920103225
Title: n-pentacosane Authored by : MIREK
HOMO: -7.80399621968 LUMO: 0.911540021625 [_eV]
Chemical Potential = -3.44622809903 Hardness = 8.7155362413
Electrophicility index = 0.681340067995
Dipole Moment Average = 0.0858372587849 [debye]
Dipole Moment X = 0.070085712571 [debye]
Dipole Moment Y = 0.0495583281511 [debye]
Dipole Moment Z = 1.45448809251e-08 [debye]
Electronic Energy = -984.403892301 [atomicUnit]
Nuclear Repulsion Energy = 1838.1012278 [atomicUnit]
Publication: mirek-rda-1-20150920103308
Title: p-cresol Authored by : MIREK
HOMO: -6.0400183137 LUMO: -0.366167784334 [_eV]
Chemical Potential = -3.20309304902 Hardness = 5.67385052937
Electrophicility index = 0.904130715778
Dipole Moment Average = 1.25816766374 [debye]
Dipole Moment X = 0.381819778977 [debye]
Dipole Moment Y = -1.19883256815 [debye]
Dipole Moment Z = -1.05972217368e-06 [debye]
Electronic Energy = -346.916095445 [atomicUnit]
Nuclear Repulsion Energy = 342.930203458 [atomicUnit]
Publication: mirek-rda-1-20150928190541
Title: Urea_nitrate Authored by : MIREK
HOMO: -6.53349891314 LUMO: 0.00432938297364 [_eV]
Chemical Potential = -3.26458476508 Hardness = 6.53782829611
Electrophicility index = 0.815065278997
Dipole Moment Average = 3.90776437475 [debye]
Dipole Moment X = 0.727668702677 [debye]
Dipole Moment Y = -3.8394167093 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -225.329280765 [atomicUnit]
Nuclear Repulsion Energy = 123.546444242 [atomicUnit]
Publication: mirek-rda-1-20150928190715
Title: trans-Chlordane Authored by : MIREK
HOMO: -7.54119772068 LUMO: -1.55293200786 [_eV]
Chemical Potential = -4.54706486427 Hardness = 5.98826571281
Electrophicility index = 1.72635950636
Dipole Moment Average = 2.46866777618 [debye]
Dipole Moment X = 1.46466538371 [debye]
Dipole Moment Y = 0.523638255977 [debye]
Dipole Moment Z = -1.91699736041 [debye]
Electronic Energy = -4066.61423627 [atomicUnit]
Nuclear Repulsion Energy = 2781.22913242 [atomicUnit]
Publication: mirek-20150906150341
Title: n/a Authored by : MIREK
HOMO: -11.9051209064 LUMO: 5.05372086984 [_eV]
Chemical Potential = -3.42570001826 Hardness = 16.9588417762
Electrophicility index = 0.345997113775
Dipole Moment Average = 4.97132551409 [debye]
Dipole Moment X = 4.95554140783 [debye]
Dipole Moment Y = -0.395835898582 [debye]
Dipole Moment Z = -0.000814717305866 [debye]
Electronic Energy = -226.52414422 [atomicUnit]
Nuclear Repulsion Energy = 120.981105367 [atomicUnit]
Publication: bwang-20150619161314
Title: n/a Authored by : BWANG
HOMO: -13.5569860397 LUMO: 5.79670417311 [_eV]
Chemical Potential = -3.88014093328 Hardness = 19.3536902128
Electrophicility index = 0.388956666574
Dipole Moment Average = 2.19898309651 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 2.19898309651 [debye]
Electronic Energy = -76.0107206568 [atomicUnit]
Nuclear Repulsion Energy = 9.28848204858 [atomicUnit]
Publication: ostlund-20150702143418
Title: WATER HF/6-31G* Authored by : NEIL OSTLUND
HOMO: -13.5569908016 LUMO: 5.79670262021 [_eV]
Chemical Potential = -3.88014409072 Hardness = 19.3536934219
Electrophicility index = 0.388957235102
Dipole Moment Average = 2.19898314113 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 2.19898314113 [debye]
Electronic Energy = -76.0107206568 [atomicUnit]
Nuclear Repulsion Energy = 9.28848275802 [atomicUnit]
Publication: mirek-rda-1-20150919143604
Title: Rotenone_n3 Authored by : MIREK
HOMO: -6.09521438606 LUMO: -2.08236525588 [_eV]
Chemical Potential = -4.08878982097 Hardness = 4.01284913018
Electrophicility index = 2.08308382121
Dipole Moment Average = 11.1808995763 [debye]
Dipole Moment X = -4.70861767602 [debye]
Dipole Moment Y = -10.1317405821 [debye]
Dipole Moment Z = 0.43504906896 [debye]
Electronic Energy = -1341.17789389 [atomicUnit]
Nuclear Repulsion Energy = 2683.63875207 [atomicUnit]
Publication: mirek-rda-1-20150919143614
Title: carbon_dioxide Authored by : MIREK
HOMO: -10.3451343779 LUMO: 0.739376532175 [_eV]
Chemical Potential = -4.80287892284 Hardness = 11.08451091
Electrophicility index = 1.04053512756
Dipole Moment Average = 0.0 [debye]
Dipole Moment X = -6.21400507158e-163 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -188.660548997 [atomicUnit]
Nuclear Repulsion Energy = 58.3779739403 [atomicUnit]
Publication: mirek-rda-1-20150919143838
Title: dechlorane Authored by : MIREK
HOMO: -8.38798178608 LUMO: -2.38350664163 [_eV]
Chemical Potential = -5.38574421385 Hardness = 6.00447514445
Electrophicility index = 2.41538519515
Dipole Moment Average = 6.36201759432e-06 [debye]
Dipole Moment X = 4.79614287057e-06 [debye]
Dipole Moment Y = -2.7981130789e-07 [debye]
Dipole Moment Z = -4.17060991553e-06 [debye]
Electronic Energy = -5903.85252281 [atomicUnit]
Nuclear Repulsion Energy = 4697.83007864 [atomicUnit]
Publication: mirek-rda-1-20150919144353
Title: dechlorane_plus Authored by : MIREK
HOMO: -7.32062131888 LUMO: -1.39026521935 [_eV]
Chemical Potential = -4.35544326912 Hardness = 5.93035609953
Electrophicility index = 1.59938844752
Dipole Moment Average = 1.12428404997 [debye]
Dipole Moment X = -0.0562730641644 [debye]
Dipole Moment Y = 0.00100416143726 [debye]
Dipole Moment Z = -1.12287441815 [debye]
Electronic Energy = -6216.04295127 [atomicUnit]
Nuclear Repulsion Energy = 5852.01259252 [atomicUnit]
Publication: mirek-rda-1-20150919144439
Title: m-Cresol Authored by : MIREK
HOMO: -6.19097239407 LUMO: -0.354567237545 [_eV]
Chemical Potential = -3.27276981581 Hardness = 5.83640515653
Electrophicility index = 0.917604414019
Dipole Moment Average = 0.956148279959 [debye]
Dipole Moment X = 0.950636092389 [debye]
Dipole Moment Y = -0.102520988661 [debye]
Dipole Moment Z = 2.84123886588e-07 [debye]
Electronic Energy = -346.917018402 [atomicUnit]
Nuclear Repulsion Energy = 344.088351661 [atomicUnit]
Publication: mirek-rda-1-20150920144221
Title: Phosgene Authored by : MIREK
HOMO: -8.97760993331 LUMO: -1.88727369019 [_eV]
Chemical Potential = -5.43244181175 Hardness = 7.09033624312
Electrophicility index = 2.08110187064
Dipole Moment Average = 1.1381441432 [debye]
Dipole Moment X = 0.985661202279 [debye]
Dipole Moment Y = -0.569073005011 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -1033.83830041 [atomicUnit]
Nuclear Repulsion Energy = 190.674152044 [atomicUnit]
Publication: mirek-rda-1-20150920124305
Title: Phenanthrene Authored by : MIREK
HOMO: -6.03005968125 LUMO: -1.30683602277 [_eV]
Chemical Potential = -3.66844785201 Hardness = 4.72322365848
Electrophicility index = 1.42461067017
Dipole Moment Average = 0.0255395584419 [debye]
Dipole Moment X = -0.012781288371 [debye]
Dipole Moment Y = 0.0221112576074 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -539.719713595 [atomicUnit]
Nuclear Repulsion Energy = 777.427531661 [atomicUnit]
Publication: mirek-rda-1-20150920124310
Title: Phosgene Authored by : MIREK
HOMO: -8.97760993331 LUMO: -1.88727369019 [_eV]
Chemical Potential = -5.43244181175 Hardness = 7.09033624312
Electrophicility index = 2.08110187064
Dipole Moment Average = 1.1381441432 [debye]
Dipole Moment X = 0.985661202279 [debye]
Dipole Moment Y = -0.569073005011 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -1033.83830041 [atomicUnit]
Nuclear Repulsion Energy = 190.674152044 [atomicUnit]
Publication: mirek-rda-1-20150919140928
Title: Endrin Authored by : MIREK
HOMO: -7.05898494472 LUMO: -1.19487956982 [_eV]
Chemical Potential = -4.12693225727 Hardness = 5.8641053749
Electrophicility index = 1.452188251
Dipole Moment Average = 3.48978572719 [debye]
Dipole Moment X = 2.91914583861 [debye]
Dipole Moment Y = -0.0479668186427 [debye]
Dipole Moment Z = 1.91177696894 [debye]
Electronic Energy = -3298.74374588 [atomicUnit]
Nuclear Repulsion Energy = 2582.28882464 [atomicUnit]
Publication: mirek-rda-1-20150919140936
Title: Epsomite Authored by : MIREK
HOMO: -8.42315418572 LUMO: 0.655627334625 [_eV]
Chemical Potential = -3.88376342555 Hardness = 9.07878152035
Electrophicility index = 0.830707199629
Dipole Moment Average = 1.91919643994 [debye]
Dipole Moment X = 1.852002776 [debye]
Dipole Moment Y = -0.503389206039 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -76.4598502185 [atomicUnit]
Nuclear Repulsion Energy = 9.1557407175 [atomicUnit]
Publication: mirek-rda-1-20150919140949
Title: Ethanoic_acid Authored by : MIREK
HOMO: -7.75011388665 LUMO: -0.0311375601814 [_eV]
Chemical Potential = -3.89062572342 Hardness = 7.71897632647
Electrophicility index = 0.980503623764
Dipole Moment Average = 4.29076100155 [debye]
Dipole Moment X = 4.25226126091 [debye]
Dipole Moment Y = -0.573501023024 [debye]
Dipole Moment Z = -0.000847293681871 [debye]
Electronic Energy = -229.172569962 [atomicUnit]
Nuclear Repulsion Energy = 120.962189534 [atomicUnit]
Publication: mirek-rda-1-20150919141121
Title: Fluorene Authored by : MIREK
HOMO: -6.04623615518 LUMO: -1.06421245688 [_eV]
Chemical Potential = -3.55522430603 Hardness = 4.9820236983
Electrophicility index = 1.26852265581
Dipole Moment Average = 0.529747197576 [debye]
Dipole Moment X = 0.52960627969 [debye]
Dipole Moment Y = 0.0122180503722 [debye]
Dipole Moment Z = 3.31269759547e-05 [debye]
Electronic Energy = -501.591712721 [atomicUnit]
Nuclear Repulsion Energy = 697.103931013 [atomicUnit]
Publication: mirek-rda-1-20150919141128
Title: Formic_acid Authored by : MIREK
HOMO: -8.13348947779 LUMO: -0.355809258724 [_eV]
Chemical Potential = -4.24464936826 Hardness = 7.77768021907
Electrophicility index = 1.15825334496
Dipole Moment Average = 3.87126226097 [debye]
Dipole Moment X = -0.865353322772 [debye]
Dipole Moment Y = 3.77330559589 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -189.833775142 [atomicUnit]
Nuclear Repulsion Energy = 70.0580193261 [atomicUnit]
Publication: mirek-rda-1-20150919141302
Title: Heptachlor Authored by : MIREK
HOMO: -7.21144043628 LUMO: -1.39180910187 [_eV]
Chemical Potential = -4.30162476907 Hardness = 5.81963133442
Electrophicility index = 1.58978933463
Dipole Moment Average = 3.25102230828 [debye]
Dipole Moment X = 0.585848477493 [debye]
Dipole Moment Y = 3.18045179976 [debye]
Dipole Moment Z = 0.332646899433 [debye]
Electronic Energy = -3605.74942229 [atomicUnit]
Nuclear Repulsion Energy = 2419.1785474 [atomicUnit]
Publication: mirek-rda-1-20150919141502
Title: Heptachlor_epoxide Authored by : MIREK
HOMO: -7.36987437641 LUMO: -1.55557818534 [_eV]
Chemical Potential = -4.46272628087 Hardness = 5.81429619107
Electrophicility index = 1.71266867077
Dipole Moment Average = 1.41294796995 [debye]
Dipole Moment X = -0.986388191516 [debye]
Dipole Moment Y = -0.826546377468 [debye]
Dipole Moment Z = -0.583336427215 [debye]
Electronic Energy = -3680.97297242 [atomicUnit]
Nuclear Repulsion Energy = 2619.12400632 [atomicUnit]
Publication: mirek-rda-1-20150919141536
Title: Hexachlorocyclopentadiene Authored by : MIREK
HOMO: -6.83409221467 LUMO: -2.80419005549 [_eV]
Chemical Potential = -4.81914113508 Hardness = 4.02990215919
Electrophicility index = 2.88147458207
Dipole Moment Average = 0.773387015164 [debye]
Dipole Moment X = 0.59519450196 [debye]
Dipole Moment Y = 0.493832928554 [debye]
Dipole Moment Z = 0.00013688217748 [debye]
Electronic Energy = -2951.93318393 [atomicUnit]
Nuclear Repulsion Energy = 1260.51502987 [atomicUnit]
Publication: mirek-rda-1-20150919141703
Title: Isodrin Authored by : MIREK
HOMO: -5.95929885098 LUMO: -0.386314751529 [_eV]
Chemical Potential = -3.17280680125 Hardness = 5.57298409945
Electrophicility index = 0.903169901299
Dipole Moment Average = 1.86563768321 [debye]
Dipole Moment X = 0.726392023058 [debye]
Dipole Moment Y = -1.50288865361 [debye]
Dipole Moment Z = -0.833237234347 [debye]
Electronic Energy = -520.257703447 [atomicUnit]
Nuclear Repulsion Energy = 680.443642645 [atomicUnit]
Publication: mirek-rda-1-20150919141747
Title: Juglone Authored by : MIREK
HOMO: -6.8903350183 LUMO: -3.59068637262 [_eV]
Chemical Potential = -5.24051069546 Hardness = 3.29964864568
Electrophicility index = 4.16149646497
Dipole Moment Average = 0.356963917577 [debye]
Dipole Moment X = 0.31812180478 [debye]
Dipole Moment Y = -0.161931330431 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -610.568049706 [atomicUnit]
Nuclear Repulsion Energy = 735.787318933 [atomicUnit]
Publication: mirek-rda-1-20150919142753
Title: Methoxychlor Authored by : MIREK
HOMO: -6.03631836998 LUMO: -1.06330927837 [_eV]
Chemical Potential = -3.54981382418 Hardness = 4.97300909161
Electrophicility index = 1.26695708315
Dipole Moment Average = 3.51009672339 [debye]
Dipole Moment X = 2.27861587704 [debye]
Dipole Moment Y = 0.162813002788 [debye]
Dipole Moment Z = 2.66499167327 [debye]
Electronic Energy = -2150.11476082 [atomicUnit]
Nuclear Repulsion Energy = 2082.1202066 [atomicUnit]
Publication: mirek-rda-1-20150919143012
Title: Mirex Authored by : MIREK
HOMO: -8.38798651324 LUMO: -2.3835261521 [_eV]
Chemical Potential = -5.38575633267 Hardness = 6.00446036114
Electrophicility index = 2.41540201203
Dipole Moment Average = 1.92113117439e-06 [debye]
Dipole Moment X = 8.55042441521e-07 [debye]
Dipole Moment Y = -1.31104717241e-07 [debye]
Dipole Moment Z = 1.71535971899e-06 [debye]
Electronic Energy = -5903.85252281 [atomicUnit]
Nuclear Repulsion Energy = 4697.82950909 [atomicUnit]
Publication: loriab-20150608144031
Title: n/a Authored by : n/a
Electronic Energy = -76.0266327349 [atomicUnit]
Nuclear Repulsion Energy = 9.16819326039 [atomicUnit]
Publication: loriab-20150612161515
Title: dflkdls Authored by : n/a
Electronic Energy = -40.4504048529 [atomicUnit]
Nuclear Repulsion Energy = 13.3192671807 [atomicUnit]
Publication: loriab-20150612162455
Title: dflkdls Authored by : n/a
Electronic Energy = -40.4504048529 [atomicUnit]
Nuclear Repulsion Energy = 13.3192671807 [atomicUnit]
Publication: bwang-20150618155947
Title: WATER Authored by : OSTLUND
HOMO: -13.5569906566 LUMO: 5.79670220177 [_eV]
Chemical Potential = -3.8801442274 Hardness = 19.3536928583
Electrophicility index = 0.38895727383
Dipole Moment Average = 2.19898320639 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 2.19898320639 [debye]
Electronic Energy = -85.2992027054 [atomicUnit]
Nuclear Repulsion Energy = 9.28848204858 [atomicUnit]
Total Potential Energy = -76.0107206568 [atomicUnit]
Publication: bwang-20150619160753
Title: n/a Authored by : BWANG
HOMO: -13.5569860397 LUMO: 5.79670417311 [_eV]
Chemical Potential = -3.88014093328 Hardness = 19.3536902128
Electrophicility index = 0.388956666574
Dipole Moment Average = 2.19898309651 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 2.19898309651 [debye]
Electronic Energy = -76.0107206568 [atomicUnit]
Nuclear Repulsion Energy = 9.28848204858 [atomicUnit]
Publication: bwang-20150701171259
Title: WATER HF/6-31G* Authored by : NEIL OSTLUND
HOMO: -13.5569908016 LUMO: 5.79670262021 [_eV]
Chemical Potential = -3.88014409072 Hardness = 19.3536934219
Electrophicility index = 0.388957235102
Dipole Moment Average = 2.19898314113 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 2.19898314113 [debye]
Electronic Energy = -76.0107206568 [atomicUnit]
Nuclear Repulsion Energy = 9.28848275802 [atomicUnit]
Publication: mirek-rda-1_1-20150924050536
Title: 2-Propynenitrile Authored by : MIREK
HOMO: -8.7618539317 LUMO: -1.79092608254 [_eV]
Chemical Potential = -5.27639000712 Hardness = 6.97092784916
Electrophicility index = 1.9968856449
Dipole Moment Average = 3.8207362482 [debye]
Dipole Moment X = -7.75077872617e-162 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 3.8207362482 [debye]
Electronic Energy = -169.63783621 [atomicUnit]
Nuclear Repulsion Energy = 77.2558404884 [atomicUnit]
Publication: jbloom-20150919103215
Title: n/a Authored by : MIREK
HOMO: -5.5879434881 LUMO: -1.91112681251 [_eV]
Chemical Potential = -3.7495351503 Hardness = 3.67681667559
Electrophicility index = 1.91184590963
Dipole Moment Average = 0.0661629510207 [debye]
Dipole Moment X = 0.0661628974808 [debye]
Dipole Moment Y = -8.41707079147e-05 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -678.760766523 [atomicUnit]
Nuclear Repulsion Energy = 10.4624869553 [atomicUnit]
Publication: bwang-20150904162126
Title: n/a Authored by : n/a
HOMO: -13.783800456 LUMO: 5.1369889921 [_eV]
Chemical Potential = -4.32340573193 Hardness = 18.9207894481
Electrophicility index = 0.493949715317
Dipole Moment Average = 2.86613778567 [debye]
Dipole Moment X = 0.0 [debye]
Dipole Moment Y = 0.0 [debye]
Dipole Moment Z = 2.86613778567 [debye]
Electronic Energy = -75.9696852072 [atomicUnit]
Nuclear Repulsion Energy = 8.84102013008 [atomicUnit]
Publication: mirek-20150906144334
Title: n/a Authored by : MIREK
HOMO: -7.75011475139 LUMO: -0.0311393495867 [_eV]
Chemical Potential = -3.89062705049 Hardness = 7.7189754018
Electrophicility index = 0.98050441011
Dipole Moment Average = 4.29075624562 [debye]
Dipole Moment X = 4.25225687929 [debye]
Dipole Moment Y = -0.573497928375 [debye]
Dipole Moment Z = -0.000847359328096 [debye]
Electronic Energy = -229.172569935 [atomicUnit]
Nuclear Repulsion Energy = 120.962156365 [atomicUnit]
Publication: mirek-20150910161658
Title: n/a Authored by : MIREK
HOMO: -5.51881034053 LUMO: -1.94235151001 [_eV]
Chemical Potential = -3.73058092527 Hardness = 3.57645883052
Electrophicility index = 1.94567233952
Dipole Moment Average = 3.1838246069e-05 [debye]
Dipole Moment X = -3.92798986701e-06 [debye]
Dipole Moment Y = 1.91416444178e-05 [debye]
Dipole Moment Z = 2.51364726511e-05 [debye]
Electronic Energy = -539.711671508 [atomicUnit]
Nuclear Repulsion Energy = 768.201617146 [atomicUnit]
Publication: mirek-rda-1-20150923030551
Title: Rotenone Authored by : MIREK
HOMO: -6.09470729754 LUMO: -2.08297355582 [_eV]
Chemical Potential = -4.08884042668 Hardness = 4.01173374172
Electrophicility index = 2.08371456224
Dipole Moment Average = 11.1838194297 [debye]
Dipole Moment X = -4.70292808685 [debye]
Dipole Moment Y = -10.1368610011 [debye]
Dipole Moment Z = 0.452032620277 [debye]
Electronic Energy = -1341.17789215 [atomicUnit]
Nuclear Repulsion Energy = 2683.51146347 [atomicUnit]
Publication: mirek-rda-1-20150923030704
Title: ppDDE Authored by : MIREK
HOMO: -6.55174740241 LUMO: -2.25000770865 [_eV]
Chemical Potential = -4.40087755553 Hardness = 4.30173969377
Electrophicility index = 2.25115007387
Dipole Moment Average = 0.218530682528 [debye]
Dipole Moment X = -0.00154229137028 [debye]
Dipole Moment Y = -0.21852524006 [debye]
Dipole Moment Z = 0.0 [debye]
Electronic Energy = -2379.33258693 [atomicUnit]
Nuclear Repulsion Energy = 1622.00063117 [atomicUnit]
Total time = 36.2030000687 number of systems analyzed = 95
Jump to NWCHEM,PSI4,GAMESS,HYPERCHEM
GAMESS
Finding all calculations made by QC package: gamess
Publication: bwang-20150902164527
Title: default title Authored by : Wang
HOMO: -422.811915898 LUMO: -368.905247812 [_eV]
Chemical Potential = -395.858581855 Hardness = 53.9066680855
Electrophicility index = 1453.47526005
Total Potential Energy = -2068.35759029 [electronVolts]
Publication: pdobosh-20150519064155
Title: gamess exam01 all changes Authored by : Paul Dobosh
HOMO: -0.2978 LUMO: 0.2421 [eV]
Chemical Potential = -0.02785 Hardness = 0.5399
Electrophicility index = 0.00071830200037
Dipole Moment Average = 1.414184 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 1.414184 [debye]
Electronic Energy = -43.19407589 [atomicUnit]
Nuclear Repulsion Energy = 5.956036119 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -37.23803977 [atomicUnit]
Publication: mirek-rda-1-20150919111310
Title: Boron_trifluoride Authored by : Paul Dobosh
HOMO: -0.4008 LUMO: 0.0235 [eV]
Chemical Potential = -0.18865 Hardness = 0.4243
Electrophicility index = 0.0419382777516
Dipole Moment Average = 0.003366 [debye]
Dipole Moment X = -0.003364 [debye]
Dipole Moment Y = -0.000121 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -431.3709969 [atomicUnit]
Nuclear Repulsion Energy = 108.6898817 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -322.6811152 [atomicUnit]
Publication: mirek-rda-1-20150919111314
Title: Calcium_sulfide Authored by : Paul Dobosh
HOMO: -0.2153 LUMO: -0.0347 [eV]
Chemical Potential = -0.125 Hardness = 0.1806
Electrophicility index = 0.0432585825028
Dipole Moment Average = 0.003157 [debye]
Dipole Moment X = -0.000117 [debye]
Dipole Moment Y = -0.003155 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -685.2491049 [atomicUnit]
Nuclear Repulsion Energy = 9.973586748 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -675.2755181 [atomicUnit]
Publication: pdobosh-20150612124155
Title: gamess exam01 jsmol tracking Authored by : Paul Dobosh
HOMO: -0.2978 LUMO: 0.2421 [eV]
Chemical Potential = -0.02785 Hardness = 0.5399
Electrophicility index = 0.00071830200037
Dipole Moment Average = 1.414184 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 1.414184 [debye]
Electronic Energy = -43.19407589 [atomicUnit]
Nuclear Repulsion Energy = 5.956036119 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -37.23803977 [atomicUnit]
Publication: mirek-rda-1-20150919111057
Title: 2-Propynenitrile Authored by : Paul Dobosh
HOMO: -0.3086 LUMO: -0.0467 [eV]
Chemical Potential = -0.17765 Hardness = 0.2619
Electrophicility index = 0.0602510929744
Dipole Moment Average = 3.571792 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 3.571792 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -245.4663372 [atomicUnit]
Nuclear Repulsion Energy = 76.91834779 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -168.5479894 [atomicUnit]
Publication: mirek-rda-1-20150919111105
Title: Acenaphthylene Authored by : Paul Dobosh
HOMO: -0.3252 LUMO: 0.0479 [eV]
Chemical Potential = -0.13865 Hardness = 0.3731
Electrophicility index = 0.0257622922809
Dipole Moment Average = 3.605096 [debye]
Dipole Moment X = -3.605096 [debye]
Dipole Moment Y = 1.2e-005 [debye]
Dipole Moment Z = 0.000289 [debye]
Electronic Energy = -190.2157987 [atomicUnit]
Nuclear Repulsion Energy = 58.26911399 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -131.9466847 [atomicUnit]
Publication: mirek-rda-1-20150919111112
Title: Acetic_Acid Authored by : Paul Dobosh
HOMO: -0.2597 LUMO: 0.0143 [eV]
Chemical Potential = -0.1227 Hardness = 0.274
Electrophicility index = 0.0274731569343
Dipole Moment Average = 4.369398 [debye]
Dipole Moment X = -3.209456 [debye]
Dipole Moment Y = 2.964966 [debye]
Dipole Moment Z = -0.002702 [debye]
Electronic Energy = -346.8544622 [atomicUnit]
Nuclear Repulsion Energy = 119.1723547 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -227.6821075 [atomicUnit]
Publication: mirek-rda-1-20150919111120
Title: Acetonitrile Authored by : Paul Dobosh
HOMO: -0.3252 LUMO: 0.0479 [eV]
Chemical Potential = -0.13865 Hardness = 0.3731
Electrophicility index = 0.0257622922809
Dipole Moment Average = 3.605096 [debye]
Dipole Moment X = -3.605096 [debye]
Dipole Moment Y = 1.2e-005 [debye]
Dipole Moment Z = 0.000289 [debye]
Electronic Energy = -190.2157987 [atomicUnit]
Nuclear Repulsion Energy = 58.26911399 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -131.9466847 [atomicUnit]
Publication: mirek-rda-1-20150919111142
Title: Acrylamide Authored by : Paul Dobosh
HOMO: -0.2339 LUMO: -0.0285 [eV]
Chemical Potential = -0.1312 Hardness = 0.2054
Electrophicility index = 0.0419022395326
Dipole Moment Average = 3.790749 [debye]
Dipole Moment X = -2.310013 [debye]
Dipole Moment Y = 3.005597 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -407.4381734 [atomicUnit]
Nuclear Repulsion Energy = 161.652927 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -245.7852464 [atomicUnit]
Publication: mirek-rda-1-20150919111148
Title: Anhydrite Authored by : Paul Dobosh
HOMO: -0.2153 LUMO: -0.0347 [eV]
Chemical Potential = -0.125 Hardness = 0.1806
Electrophicility index = 0.0432585825028
Dipole Moment Average = 0.001409 [debye]
Dipole Moment X = 1.3e-005 [debye]
Dipole Moment Y = 0.001409 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -685.2489584 [atomicUnit]
Nuclear Repulsion Energy = 9.973440085 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -675.2755183 [atomicUnit]
Publication: mirek-rda-1-20150919111150
Title: Anhydrite Authored by : Paul Dobosh
HOMO: -0.2153 LUMO: -0.0347 [eV]
Chemical Potential = -0.125 Hardness = 0.1806
Electrophicility index = 0.0432585825028
Dipole Moment Average = 0.001409 [debye]
Dipole Moment X = 1.3e-005 [debye]
Dipole Moment Y = 0.001409 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -685.2489584 [atomicUnit]
Nuclear Repulsion Energy = 9.973440056 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -675.2755183 [atomicUnit]
Publication: mirek-rda-1-20150919111154
Title: Apatite Authored by : Paul Dobosh
HOMO: -1.1017 LUMO: 15.0 [eV]
Chemical Potential = 6.94915 Hardness = 16.1017
Electrophicility index = 1.49955239889
Electronic Energy = -674.1445367 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -674.1445367 [atomicUnit]
Publication: mirek-rda-1-20150919111205
Title: Arsenic Authored by : Paul Dobosh
HOMO: -0.2053 LUMO: 0.0176 [eV]
Chemical Potential = -0.09385 Hardness = 0.2229
Electrophicility index = 0.0197573407358
Dipole Moment Average = 0.001735 [debye]
Dipole Moment X = -5e-006 [debye]
Dipole Moment Y = -0.001731 [debye]
Dipole Moment Z = -0.000108 [debye]
Electronic Energy = -2285.289187 [atomicUnit]
Nuclear Repulsion Energy = 57.43289872 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2227.856288 [atomicUnit]
Publication: mirek-rda-1-20150919111214
Title: Barium_Chloride Authored by : Paul Dobosh
HOMO: -0.3288 LUMO: 0.0083 [eV]
Chemical Potential = -0.16025 Hardness = 0.3371
Electrophicility index = 0.0380896803619
Dipole Moment Average = 1.761521 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 1.761521 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -465.3520397 [atomicUnit]
Nuclear Repulsion Energy = 6.83184566 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -458.520194 [atomicUnit]
Publication: mirek-rda-1-20150919111232
Title: Benzene Authored by : Paul Dobosh
HOMO: -0.2475 LUMO: 0.0086 [eV]
Chemical Potential = -0.11945 Hardness = 0.2561
Electrophicility index = 0.02785689672
Dipole Moment Average = 1.9e-005 [debye]
Dipole Moment X = 1.8e-005 [debye]
Dipole Moment Y = -6e-006 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -433.9515202 [atomicUnit]
Nuclear Repulsion Energy = 203.1301008 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -230.8214194 [atomicUnit]
Publication: mirek-rda-1-20150919111252
Title: Benzoic_acid Authored by : Paul Dobosh
HOMO: -0.2647 LUMO: -0.0489 [eV]
Chemical Potential = -0.1568 Hardness = 0.2158
Electrophicility index = 0.0569653382762
Dipole Moment Average = 4.817835 [debye]
Dipole Moment X = -4.056955 [debye]
Dipole Moment Y = -2.598585 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -821.2840958 [atomicUnit]
Nuclear Repulsion Energy = 403.0343136 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -418.2497822 [atomicUnit]
Publication: mirek-rda-1-20150919111305
Title: Benzoquinone Authored by : Paul Dobosh
HOMO: -0.2617 LUMO: -0.127 [eV]
Chemical Potential = -0.19435 Hardness = 0.1347
Electrophicility index = 0.140207581663
Dipole Moment Average = 5.2e-005 [debye]
Dipole Moment X = -1e-005 [debye]
Dipole Moment Y = 5.1e-005 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -700.0264314 [atomicUnit]
Nuclear Repulsion Energy = 320.8934459 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -379.1329855 [atomicUnit]
Publication: pdobosh-20150612132009
Title: gamess exam22 check jmol Authored by : Paul Dobosh
Dipole Moment Average = 2.049391 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 2.049391 [debye]
Electronic Energy = -124.5208147 [atomicUnit]
Nuclear Repulsion Energy = 30.51684637 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -94.00396837 [atomicUnit]
Publication: pdobosh-20150612133416
Title: gamess exam26 check jmol Authored by : Paul Dobosh
Dipole Moment Average = 3.863786 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = -3.863786 [debye]
Electronic Energy = -481.5194096 [atomicUnit]
Nuclear Repulsion Energy = 66.25337386 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -415.2660357 [atomicUnit]
Publication: pdobosh-20150612133546
Title: gamess exam38 check jmol BiCl3 Authored by : Paul Dobosh
Dipole Moment Average = 4.622346 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 4.622346 [debye]
Electronic Energy = -205.6956061 [atomicUnit]
Nuclear Repulsion Energy = 89.29791582 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -116.3976902 [atomicUnit]
Publication: pdobosh-20150614102148
Title: gamess exam01 testing free statement Authored by : Paul Dobosh
HOMO: -0.2978 LUMO: 0.2421 [eV]
Chemical Potential = -0.02785 Hardness = 0.5399
Electrophicility index = 0.00071830200037
Dipole Moment Average = 1.414184 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 1.414184 [debye]
Electronic Energy = -43.19407589 [atomicUnit]
Nuclear Repulsion Energy = 5.956036119 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -37.23803977 [atomicUnit]
Publication: pdobosh-20150519064932
Title: gamess exam38 all changes Authored by : Paul Dobosh
Dipole Moment Average = 4.622346 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 4.622346 [debye]
Electronic Energy = -205.6956061 [atomicUnit]
Nuclear Repulsion Energy = 89.29791582 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -116.3976902 [atomicUnit]
Publication: pdobosh-20150519065159
Title: gamess exam05 all changes Authored by : Paul Dobosh
HOMO: -0.3205 LUMO: 0.2227 [eV]
Chemical Potential = -0.0489 Hardness = 0.5432
Electrophicility index = 0.00220104013255
Dipole Moment Average = 1.581128 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 1.581128 [debye]
Electronic Energy = -44.51552524 [atomicUnit]
Nuclear Repulsion Energy = 6.145036726 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -38.37048851 [atomicUnit]
Publication: pdobosh-20150519071450
Title: gamess exam38 atom symb test Authored by : Paul Dobosh
Dipole Moment Average = 4.622346 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 4.622346 [debye]
Electronic Energy = -205.6956061 [atomicUnit]
Nuclear Repulsion Energy = 89.29791582 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -116.3976902 [atomicUnit]
Publication: pdobosh-20150612141907
Title: gamess exam30 check jmol Authored by : Paul Dobosh
HOMO: -0.4221 LUMO: 0.1808 [eV]
Chemical Potential = -0.12065 Hardness = 0.6029
Electrophicility index = 0.0120720040637
Dipole Moment Average = 4.883748 [debye]
Dipole Moment X = -4.791814 [debye]
Dipole Moment Y = -0.940744 [debye]
Dipole Moment Z = -0.067186 [debye]
Electronic Energy = -241.0569676 [atomicUnit]
Nuclear Repulsion Energy = 72.04843205 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -169.0085356 [atomicUnit]
Publication: pdobosh-20150617101954
Title: gamess exam02l Authored by : Paul Dobosh
Dipole Moment Average = 0.016188 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 0.016188 [debye]
Electronic Energy = -43.42612345 [atomicUnit]
Nuclear Repulsion Energy = 6.145036726 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -37.28108673 [atomicUnit]
Publication: pdobosh-20150617102053
Title: gamess exam03l Authored by : Paul Dobosh
Dipole Moment Average = 0.025099 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 0.025099 [debye]
Electronic Energy = -43.42291343 [atomicUnit]
Nuclear Repulsion Energy = 6.145036726 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -37.27787671 [atomicUnit]
Publication: pdobosh-20150617102142
Title: gamess exam04 Authored by : Paul Dobosh
Dipole Moment Average = 1.249835 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 1.249835 [debye]
Electronic Energy = -37.25620206 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -37.25620206 [atomicUnit]
Publication: pdobosh-20150617102245
Title: gamess exam05 Authored by : Paul Dobosh
HOMO: -0.3205 LUMO: 0.2227 [eV]
Chemical Potential = -0.0489 Hardness = 0.5432
Electrophicility index = 0.00220104013255
Dipole Moment Average = 1.581128 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 1.581128 [debye]
Electronic Energy = -44.51552524 [atomicUnit]
Nuclear Repulsion Energy = 6.145036726 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -38.37048851 [atomicUnit]
Publication: pdobosh-20150617102318
Title: gamess exam06 Authored by : Paul Dobosh
Dipole Moment Average = 1.212879 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 1.212879 [debye]
Electronic Energy = -43.2159746 [atomicUnit]
Nuclear Repulsion Energy = 5.957795436 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -37.25817917 [atomicUnit]
Publication: pdobosh-20150617102434
Title: gamess exam07 Authored by : Paul Dobosh
HOMO: -0.3873 LUMO: 0.0318 [eV]
Chemical Potential = -0.17775 Hardness = 0.4191
Electrophicility index = 0.0376939423765
Dipole Moment Average = 2.535169 [debye]
Dipole Moment X = -2.508245 [debye]
Dipole Moment Y = 0.368497 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -465.7367044 [atomicUnit]
Nuclear Repulsion Energy = 51.64217237 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -414.0945321 [atomicUnit]
Publication: pdobosh-20150617102513
Title: gamess exam08 Authored by : Paul Dobosh
HOMO: -0.4796 LUMO: 0.2636 [eV]
Chemical Potential = -0.108 Hardness = 0.7432
Electrophicility index = 0.0078471474704
Dipole Moment Average = 2.435689 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 2.435689 [debye]
Electronic Energy = -84.7746202 [atomicUnit]
Nuclear Repulsion Energy = 9.189210292 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -75.58540991 [atomicUnit]
Publication: pdobosh-20150617102553
Title: gamess exam09 Authored by : Paul Dobosh
Dipole Moment Average = 2.30162 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 2.30162 [debye]
Electronic Energy = -75.63862188 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -75.63862188 [atomicUnit]
Publication: pdobosh-20150617102635
Title: gamess exam10 Authored by : Paul Dobosh
Electronic Energy = -83.87239109 [atomicUnit]
Nuclear Repulsion Energy = 8.906489874 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -74.96590122 [atomicUnit]
Publication: pdobosh-20150617102739
Title: gamess exam11 Authored by : Paul Dobosh
Dipole Moment Average = 1.200267 [debye]
Dipole Moment X = -0.033148 [debye]
Dipole Moment Y = 1.199809 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -114.9803464 [atomicUnit]
Nuclear Repulsion Energy = 23.41549541 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -91.56485103 [atomicUnit]
Publication: pdobosh-20150617102815
Title: gamess exam12 Authored by : Paul Dobosh
HOMO: -0.2487 LUMO: 0.0101 [eV]
Chemical Potential = -0.1193 Hardness = 0.2588
Electrophicility index = 0.0274970826893
Dipole Moment Average = 0 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -101.1241298 [atomicUnit]
Nuclear Repulsion Energy = 24.53999502 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -76.58413476 [atomicUnit]
Publication: pdobosh-20150617110035
Title: gamess exam13 Authored by : Paul Dobosh
HOMO: -0.503 LUMO: 0.231 [eV]
Chemical Potential = -0.136 Hardness = 0.734
Electrophicility index = 0.0125994550409
Dipole Moment Average = 2.093292 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 2.093292 [debye]
Electronic Energy = -85.28305119 [atomicUnit]
Nuclear Repulsion Energy = 9.239020084 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -76.04403111 [atomicUnit]
Publication: pdobosh-20150617110419
Title: gamess exam15 Authored by : Paul Dobosh
Dipole Moment Average = 0 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -75.55791811 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -75.55791811 [atomicUnit]
Publication: pdobosh-20150617110511
Title: gamess exam16 Authored by : Paul Dobosh
Dipole Moment Average = 0 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -288.828573 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -288.828573 [atomicUnit]
Publication: pdobosh-20150617110556
Title: gamess exam17 Authored by : Paul Dobosh
Electronic Energy = -38.33347248 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -38.33347248 [atomicUnit]
Publication: pdobosh-20150617110656
Title: gamess exam18 Authored by : Paul Dobosh
Electronic Energy = -19.73776941 [atomicUnit]
Nuclear Repulsion Energy = 7.04211754 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -12.69565187 [atomicUnit]
Publication: pdobosh-20150617111317
Title: gamess exam20 Authored by : Paul Dobosh
Dipole Moment Average = 0 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -11.30041186 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -11.30041186 [atomicUnit]
Publication: pdobosh-20150617111355
Title: gamess exam21 Authored by : Paul Dobosh
Electronic Energy = -39.25103512 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -39.25103512 [atomicUnit]
Publication: pdobosh-20150617111459
Title: gamess exam22 Authored by : Paul Dobosh
Dipole Moment Average = 2.049391 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 2.049391 [debye]
Electronic Energy = -124.5208147 [atomicUnit]
Nuclear Repulsion Energy = 30.51684637 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -94.00396837 [atomicUnit]
Publication: pdobosh-20150617111603
Title: gamess exam23 Authored by : Paul Dobosh
Dipole Moment Average = 2.346267 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 2.346267 [debye]
Electronic Energy = -7.745963027 [atomicUnit]
Nuclear Repulsion Energy = 3.387259642 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -4.358703385 [atomicUnit]
Publication: pdobosh-20150617111643
Title: gamess exam24 Authored by : Paul Dobosh
HOMO: -0.3858 LUMO: 0.6274 [eV]
Chemical Potential = 0.1208 Hardness = 1.0132
Electrophicility index = 0.00720126332412
Dipole Moment Average = 1.810714 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 1.810714 [debye]
Electronic Energy = -84.23137535 [atomicUnit]
Nuclear Repulsion Energy = 9.26470127 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -74.96667408 [atomicUnit]
Publication: pdobosh-20150617113152
Title: gamess exam25 Authored by : Paul Dobosh
Dipole Moment Average = 2.315141 [debye]
Dipole Moment X = -0.479142 [debye]
Dipole Moment Y = 2.132141 [debye]
Dipole Moment Z = -0.76438 [debye]
Electronic Energy = -178.1002862 [atomicUnit]
Nuclear Repulsion Energy = 129.3980292 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -48.70225705 [atomicUnit]
Publication: pdobosh-20150617113231
Title: gamess exam26 Authored by : Paul Dobosh
Dipole Moment Average = 3.863786 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = -3.863786 [debye]
Electronic Energy = -481.5194096 [atomicUnit]
Nuclear Repulsion Energy = 66.25337386 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -415.2660357 [atomicUnit]
Publication: pdobosh-20150617113353
Title: gamess exam28 Authored by : Paul Dobosh
Electronic Energy = -85.11255139 [atomicUnit]
Nuclear Repulsion Energy = 9.204913295 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -75.9076381 [atomicUnit]
Publication: pdobosh-20150617113434
Title: gamess exam29 Authored by : Paul Dobosh
Dipole Moment Average = 2.506124 [debye]
Dipole Moment X = 2.486513 [debye]
Dipole Moment Y = -0.312906 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -299.0750586 [atomicUnit]
Nuclear Repulsion Energy = 70.03822611 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -229.0368325 [atomicUnit]
Publication: pdobosh-20150617113529
Title: gamess exam30 Authored by : Paul Dobosh
HOMO: -0.4221 LUMO: 0.1808 [eV]
Chemical Potential = -0.12065 Hardness = 0.6029
Electrophicility index = 0.0120720040637
Dipole Moment Average = 4.883748 [debye]
Dipole Moment X = -4.791814 [debye]
Dipole Moment Y = -0.940744 [debye]
Dipole Moment Z = -0.067186 [debye]
Electronic Energy = -241.0569676 [atomicUnit]
Nuclear Repulsion Energy = 72.04843205 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -169.0085356 [atomicUnit]
Publication: pdobosh-20150617113609
Title: gamess exam31 Authored by : Paul Dobosh
HOMO: -0.4468 LUMO: 0.2371 [eV]
Chemical Potential = -0.10485 Hardness = 0.6839
Electrophicility index = 0.00803737571282
Dipole Moment Average = 2.194103 [debye]
Dipole Moment X = 1.147761 [debye]
Dipole Moment Y = 1.869953 [debye]
Dipole Moment Z = 0.003236 [debye]
Electronic Energy = -155.7603863 [atomicUnit]
Nuclear Repulsion Energy = 40.67966032 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -115.080726 [atomicUnit]
Publication: pdobosh-20150617113649
Title: gamess exam32 Authored by : Paul Dobosh
Dipole Moment Average = 2.866601 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = -2.866601 [debye]
Electronic Energy = -93.0223942 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -93.0223942 [atomicUnit]
Publication: pdobosh-20150617113728
Title: gamess exam33 Authored by : Paul Dobosh
Dipole Moment Average = 2.866601 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = -2.866601 [debye]
Electronic Energy = -93.0223942 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -93.0223942 [atomicUnit]
Publication: pdobosh-20150617113802
Title: gamess exam34 Authored by : Paul Dobosh
HOMO: -0.4453 LUMO: 0.0729 [eV]
Chemical Potential = -0.1862 Hardness = 0.5182
Electrophicility index = 0.0334527595523
Dipole Moment Average = 3.012519 [debye]
Dipole Moment X = -0.029143 [debye]
Dipole Moment Y = 3.012378 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -145.0253763 [atomicUnit]
Nuclear Repulsion Energy = 31.15586791 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -113.8695084 [atomicUnit]
Publication: pdobosh-20150617113845
Title: gamess exam35 Authored by : Paul Dobosh
Dipole Moment Average = 0 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -2259.095512 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2259.095512 [atomicUnit]
Publication: pdobosh-20150617114536
Title: gamess exam36 Authored by : Paul Dobosh
Electronic Energy = -77.97535638 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -77.97535638 [atomicUnit]
Publication: pdobosh-20150617114710
Title: gamess exam38 Authored by : Paul Dobosh
Dipole Moment Average = 4.622346 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 4.622346 [debye]
Electronic Energy = -205.6956061 [atomicUnit]
Nuclear Repulsion Energy = 89.29791582 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -116.3976902 [atomicUnit]
Publication: pdobosh-20150617114750
Title: gamess exam39 Authored by : Paul Dobosh
Dipole Moment Average = 0 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -53.50020142 [atomicUnit]
Nuclear Repulsion Energy = 13.52332386 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -39.97687756 [atomicUnit]
Publication: pdobosh-20150617114839
Title: gamess exam40 Authored by : Paul Dobosh
Dipole Moment Average = 0.58248 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = -0.58248 [debye]
Electronic Energy = -38.95650031 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -38.95650031 [atomicUnit]
Publication: pdobosh-20150617114914
Title: gamess exam41 Authored by : Paul Dobosh
HOMO: -0.3947 LUMO: -0.0282 [eV]
Chemical Potential = -0.21145 Hardness = 0.3665
Electrophicility index = 0.0609974113233
Dipole Moment Average = 0.074161 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 0.074161 [debye]
Electronic Energy = -135.6995496 [atomicUnit]
Nuclear Repulsion Energy = 22.51173464 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -113.187815 [atomicUnit]
Publication: pdobosh-20150617115104
Title: gamess exam43 Authored by : Paul Dobosh
Dipole Moment Average = 0 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -53.45622938 [atomicUnit]
Nuclear Repulsion Energy = 13.26219451 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -40.19403487 [atomicUnit]
Publication: pdobosh-20150617115141
Title: gamess exam44 Authored by : Paul Dobosh
Dipole Moment Average = 16.157217 [debye]
Dipole Moment X = -16.146853 [debye]
Dipole Moment Y = -0.578626 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -831.9776981 [atomicUnit]
Nuclear Repulsion Energy = 232.0089177 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -599.9687804 [atomicUnit]
Publication: pdobosh-20150617115211
Title: gamess exam45 Authored by : Paul Dobosh
Dipole Moment Average = 1.884716 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = -1.884716 [debye]
Electronic Energy = -44.86171449 [atomicUnit]
Nuclear Repulsion Energy = 5.977585474 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -38.88412902 [atomicUnit]
Publication: pdobosh-20150617115245
Title: gamess exam46 Authored by : Paul Dobosh
Dipole Moment Average = 1.89782 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = -1.89782 [debye]
Electronic Energy = -63.08033488 [atomicUnit]
Nuclear Repulsion Energy = 7.510046453 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -55.57028843 [atomicUnit]
Publication: pdobosh-20150527102657
Title: gamess exam38 again Authored by : Paul Dobosh
Dipole Moment Average = 4.622346 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 4.622346 [debye]
Electronic Energy = -205.6956061 [atomicUnit]
Nuclear Repulsion Energy = 89.29791582 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -116.3976902 [atomicUnit]
Publication: pdobosh-20150527105924
Title: gamess exam01 again Authored by : Paul Dobosh
HOMO: -0.2978 LUMO: 0.2421 [eV]
Chemical Potential = -0.02785 Hardness = 0.5399
Electrophicility index = 0.00071830200037
Dipole Moment Average = 1.414184 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 1.414184 [debye]
Electronic Energy = -43.19407589 [atomicUnit]
Nuclear Repulsion Energy = 5.956036119 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -37.23803977 [atomicUnit]
Publication: pdobosh-20150528052111
Title: gamess exam38 atn fix Authored by : Paul Dobosh
Dipole Moment Average = 4.622346 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = -0 [debye]
Dipole Moment Z = 4.622346 [debye]
Electronic Energy = -205.6956061 [atomicUnit]
Nuclear Repulsion Energy = 89.29791582 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -116.3976902 [atomicUnit]
Publication: pdobosh-20150612131700
Title: gamess exam08 check jmol Authored by : Paul Dobosh
HOMO: -0.4796 LUMO: 0.2636 [eV]
Chemical Potential = -0.108 Hardness = 0.7432
Electrophicility index = 0.0078471474704
Dipole Moment Average = 2.435689 [debye]
Dipole Moment X = -0 [debye]
Dipole Moment Y = 0 [debye]
Dipole Moment Z = 2.435689 [debye]
Electronic Energy = -84.7746202 [atomicUnit]
Nuclear Repulsion Energy = 9.189210292 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -75.58540991 [atomicUnit]
Publication: mirek-rda-1-20150922172056
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.2935 LUMO: 0.0011 [eV]
Chemical Potential = -0.1462 Hardness = 0.2946
Electrophicility index = 0.036277053632
Dipole Moment Average = 2.505136 [debye]
Dipole Moment X = 2.505136 [debye]
Dipole Moment Y = -0.000149 [debye]
Dipole Moment Z = 5.6e-005 [debye]
Electronic Energy = -546.6670351 [atomicUnit]
Nuclear Repulsion Energy = 49.07393892 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -497.5930962 [atomicUnit]
Publication: mirek-rda-1-20150922172113
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.3652 LUMO: -0.0813 [eV]
Chemical Potential = -0.22325 Hardness = 0.2839
Electrophicility index = 0.0877783770694
Dipole Moment Average = 2.6e-005 [debye]
Dipole Moment X = 0 [debye]
Dipole Moment Y = -2.6e-005 [debye]
Dipole Moment Z = 0 [debye]
Electronic Energy = -261.1734762 [atomicUnit]
Nuclear Repulsion Energy = 76.63321756 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -184.5402586 [atomicUnit]
Publication: mirek-rda-1-20150922172127
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.3323 LUMO: -0.0806 [eV]
Chemical Potential = -0.20645 Hardness = 0.2517
Electrophicility index = 0.0846674662296
Dipole Moment Average = 0.474482 [debye]
Dipole Moment X = -1.7e-005 [debye]
Dipole Moment Y = -0.474482 [debye]
Dipole Moment Z = 1.7e-005 [debye]
Electronic Energy = -1443.260622 [atomicUnit]
Nuclear Repulsion Energy = 291.0335785 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1152.227043 [atomicUnit]
Publication: mirek-rda-1-20150922172153
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.3073 LUMO: -0.0432 [eV]
Chemical Potential = -0.17525 Hardness = 0.2641
Electrophicility index = 0.0581457071185
Dipole Moment Average = 3.8e-005 [debye]
Dipole Moment X = -1.8e-005 [debye]
Dipole Moment Y = 3.3e-005 [debye]
Dipole Moment Z = 6e-006 [debye]
Electronic Energy = -1181.925955 [atomicUnit]
Nuclear Repulsion Energy = 187.9240145 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -994.0019404 [atomicUnit]
Publication: mirek-rda-1-20150922172158
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.2533 LUMO: 0.0904 [eV]
Chemical Potential = -0.08145 Hardness = 0.3437
Electrophicility index = 0.00965100741926
Dipole Moment Average = 2.237427 [debye]
Dipole Moment X = 9.4e-005 [debye]
Dipole Moment Y = -2.237427 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -84.76645365 [atomicUnit]
Nuclear Repulsion Energy = 8.829640893 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -75.93681276 [atomicUnit]
Publication: mirek-rda-1-20150922172211
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.2597 LUMO: 0.0143 [eV]
Chemical Potential = -0.1227 Hardness = 0.274
Electrophicility index = 0.0274731569343
Dipole Moment Average = 4.369398 [debye]
Dipole Moment X = -3.209456 [debye]
Dipole Moment Y = 2.964966 [debye]
Dipole Moment Z = -0.002702 [debye]
Electronic Energy = -346.8544622 [atomicUnit]
Nuclear Repulsion Energy = 119.1723547 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -227.6821075 [atomicUnit]
Publication: mirek-rda-1-20150922172216
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.2731 LUMO: 0.0052 [eV]
Chemical Potential = -0.13395 Hardness = 0.2783
Electrophicility index = 0.0322360806683
Dipole Moment Average = 3.933526 [debye]
Dipole Moment X = -2.751879 [debye]
Dipole Moment Y = -2.810657 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -257.3072731 [atomicUnit]
Nuclear Repulsion Energy = 68.70990396 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -188.5973691 [atomicUnit]
Publication: mirek-rda-1-20150922172226
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.3327 LUMO: -0.0962 [eV]
Chemical Potential = -0.21445 Hardness = 0.2365
Electrophicility index = 0.0972279122622
Dipole Moment Average = 0.262936 [debye]
Dipole Moment X = -4.6e-005 [debye]
Dipole Moment Y = 0.262936 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -1211.039697 [atomicUnit]
Nuclear Repulsion Energy = 182.5563114 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1028.483386 [atomicUnit]
Publication: mirek-rda-1-20150922172234
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.198 LUMO: 0.036 [eV]
Chemical Potential = -0.081 Hardness = 0.234
Electrophicility index = 0.0140192307692
Dipole Moment Average = 0.002377 [debye]
Dipole Moment X = -3e-006 [debye]
Dipole Moment Y = -0.001579 [debye]
Dipole Moment Z = -0.001777 [debye]
Electronic Energy = -371.3063237 [atomicUnit]
Nuclear Repulsion Energy = 28.91937656 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -342.3869471 [atomicUnit]
Publication: mirek-rda-1-20150922172246
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.3311 LUMO: -0.2399 [eV]
Chemical Potential = -0.2855 Hardness = 0.0912
Electrophicility index = 0.446876370614
Dipole Moment Average = 0.00439 [debye]
Dipole Moment X = 1.7e-005 [debye]
Dipole Moment Y = -0.00439 [debye]
Dipole Moment Z = 4e-006 [debye]
Electronic Energy = -3359.926449 [atomicUnit]
Nuclear Repulsion Energy = 730.7324702 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2629.193979 [atomicUnit]
Publication: mirek-rda-1-20150922172255
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.1891 LUMO: 0.0214 [eV]
Chemical Potential = -0.08385 Hardness = 0.2105
Electrophicility index = 0.0167002909739
Dipole Moment Average = 6.303197 [debye]
Dipole Moment X = 6.303197 [debye]
Dipole Moment Y = -6e-006 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -700.3660794 [atomicUnit]
Nuclear Repulsion Energy = 155.0779752 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -545.2881042 [atomicUnit]
Publication: mirek-rda-1-20150922172302
Title: test 9-13-15 Authored by : Paul Dobosh
HOMO: -0.2103 LUMO: 0.0648 [eV]
Chemical Potential = -0.07275 Hardness = 0.2751
Electrophicility index = 0.00961934296619
Dipole Moment Average = 3.855363 [debye]
Dipole Moment X = -0.827716 [debye]
Dipole Moment Y = 3.765463 [debye]
Dipole Moment Z = -0 [debye]
Electronic Energy = -345.7228536 [atomicUnit]
Nuclear Repulsion Energy = 121.8724696 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -223.850384 [atomicUnit]
Publication: mirek-rda-1-20150922172307
Title: test 9-13-15 Authored by : Paul Dobosh
Electronic Energy = 0 [atomicUnit]
Nuclear Repulsion Energy = 0 [atomicUnit]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = 0 [atomicUnit]
Total time = 30.9069998264 number of systems analyzed = 83
Jump to NWCHEM,PSI4,GAMESS,HYPERCHEM
HYPERCHEM
Finding all calculations made by QC package: hyperchem
Publication: mirek-20150618124736
Title: AlaGly Authored by : ms
Publication: ostlund-20150908155636
Title: Acetic_Acid Authored by : ostlund
HOMO: -0.3391943 LUMO: 0.3117561 [eV]
Chemical Potential = -0.0137191 Hardness = 0.6509504
Electrophicility index = 0.000144568391701
Dipole Moment Average = 3.567324951 [debye]
Dipole Moment X = 3.566461412 [debye]
Dipole Moment Y = -0.07848758953 [debye]
Dipole Moment Z = 4.203106686e-006 [debye]
Electronic Energy = -216926.6454 [kCalories]
Nuclear Repulsion Energy = 75868.14698 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -141058.4984 [kCalories]
Publication: ostlund-20150908155647
Title: Acetonitrile Authored by : ostlund
HOMO: -0.4028283 LUMO: 0.3549404 [eV]
Chemical Potential = -0.02394395 Hardness = 0.7577687
Electrophicility index = 0.000378290065031
Dipole Moment Average = 3.045858397 [debye]
Dipole Moment X = 2.5017092e-006 [debye]
Dipole Moment Y = 3.045858397 [debye]
Dipole Moment Z = -2.480307404e-006 [debye]
Electronic Energy = -118505.1096 [kCalories]
Nuclear Repulsion Energy = 36759.72288 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -81745.38672 [kCalories]
Publication: ostlund-20150908155659
Title: Acenaphthylene Authored by : ostlund
HOMO: -0.2376379 LUMO: 0.1566281 [eV]
Chemical Potential = -0.0405049 Hardness = 0.394266
Electrophicility index = 0.00208063455131
Dipole Moment Average = 0.2071384827 [debye]
Dipole Moment X = -0.1715972651 [debye]
Dipole Moment Y = 0.1160196659 [debye]
Dipole Moment Z = 0.0004083343703 [debye]
Electronic Energy = -668376.0794 [kCalories]
Nuclear Repulsion Energy = 383813.5897 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -284562.4897 [kCalories]
Publication: ostlund-20150908155707
Title: Acrylamide Authored by : ostlund
HOMO: -0.2900364 LUMO: 0.2376329 [eV]
Chemical Potential = -0.02620175 Hardness = 0.5276693
Electrophicility index = 0.00065053216386
Dipole Moment Average = 2.772324847 [debye]
Dipole Moment X = 0.3107639198 [debye]
Dipole Moment Y = 2.754852236 [debye]
Dipole Moment Z = -3.465060419e-007 [debye]
Electronic Energy = -254029.0559 [kCalories]
Nuclear Repulsion Energy = 101779.1231 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -152249.9328 [kCalories]
Publication: ostlund-20150908165437
Title: Rotenone Authored by : ostlund
HOMO: -0.2281651 LUMO: 0.1972556 [eV]
Chemical Potential = -0.01545475 Hardness = 0.4254207
Electrophicility index = 0.000280721292549
Dipole Moment Average = 7.733696133 [debye]
Dipole Moment X = -2.690730728 [debye]
Dipole Moment Y = -7.238856606 [debye]
Dipole Moment Z = 0.4110706236 [debye]
Electronic Energy = -2512149.736 [kCalories]
Nuclear Repulsion Energy = 1686446.317 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -825703.4191 [kCalories]
Publication: jbloom-20150619182631
Title: CDG test 2 Authored by : First Last
Publication: mirek-20150620095131
Title: vancomycin ele vib Authored by : ms
HOMO: -9.181889 LUMO: -0.9435875 [eV]
Chemical Potential = -5.06273825 Hardness = 8.2383015
Electrophicility index = 1.55561911566
Dipole Moment Average = 11.24907707 [debye]
Dipole Moment X = -6.507136945 [debye]
Dipole Moment Y = -3.796393737 [debye]
Dipole Moment Z = -8.35381938 [debye]
Electronic Energy = -7269646.23 [kCalories]
Nuclear Repulsion Energy = 6851853.499 [kCalories]
Rms Gradient = 0.09711609 [kCalories/angstrom]
Total Potential Energy = -417792.7309 [kCalories]
Publication: mirek-20150728180842
Title: Heptachlor_epoxide.mol Authored by : Mirek
HOMO: -9.412275 LUMO: -0.4867297 [eV]
Chemical Potential = -4.94950235 Hardness = 8.9255453
Electrophicility index = 1.37232923532
Dipole Moment Average = 0.9223009537 [debye]
Dipole Moment X = -0.8749528835 [debye]
Dipole Moment Y = 0.1174630556 [debye]
Dipole Moment Z = 0.2670185975 [debye]
Electronic Energy = -538159.5343 [kCalories]
Nuclear Repulsion Energy = 451217.0185 [kCalories]
Rms Gradient = 0.08210376 [kCalories/angstrom]
Total Potential Energy = -86942.51583 [kCalories]
Publication: mirek-20150728180848
Title: Hexachlorocyclopentadiene.mol Authored by : Mirek
HOMO: -9.033839 LUMO: -1.298043 [eV]
Chemical Potential = -5.165941 Hardness = 7.735796
Electrophicility index = 1.72489983031
Dipole Moment Average = 0.7800201923 [debye]
Dipole Moment X = 0.6002966347 [debye]
Dipole Moment Y = 0.4980717066 [debye]
Dipole Moment Z = 0.0001607911868 [debye]
Electronic Energy = -236367.3138 [kCalories]
Nuclear Repulsion Energy = 178906.8579 [kCalories]
Rms Gradient = 0.07532846 [kCalories/angstrom]
Total Potential Energy = -57460.45586 [kCalories]
Publication: mirek-20150728180910
Title: Isodrin.mol Authored by : Mirek
HOMO: -9.006284 LUMO: 0.2959239 [eV]
Chemical Potential = -4.35518005 Hardness = 9.3022079
Electrophicility index = 1.01952103586
Dipole Moment Average = 2.098975961 [debye]
Dipole Moment X = 0.815109005 [debye]
Dipole Moment Y = -1.528433767 [debye]
Dipole Moment Z = -1.185406097 [debye]
Electronic Energy = -246213.3741 [kCalories]
Nuclear Repulsion Energy = 203033.9273 [kCalories]
Rms Gradient = 0.09109262 [kCalories/angstrom]
Total Potential Energy = -43179.44672 [kCalories]
Publication: mirek-20150728180921
Title: Kepone.mol Authored by : Mirek
HOMO: -10.39844 LUMO: -0.4973466 [eV]
Chemical Potential = -5.4478933 Hardness = 9.9010934
Electrophicility index = 1.49880120352
Dipole Moment Average = 1.174313423 [debye]
Dipole Moment X = 0.8234582141 [debye]
Dipole Moment Y = -0.0001348976981 [debye]
Dipole Moment Z = 0.8372147673 [debye]
Electronic Energy = -698714.6083 [kCalories]
Nuclear Repulsion Energy = 591642.794 [kCalories]
Rms Gradient = 0.09326272 [kCalories/angstrom]
Total Potential Energy = -107071.8143 [kCalories]
Publication: mirek-20150728180928
Title: Lindane.mol Authored by : Mirek
HOMO: -10.49236 LUMO: -0.1536774 [eV]
Chemical Potential = -5.3230187 Hardness = 10.3386826
Electrophicility index = 1.37031617938
Dipole Moment Average = 1.499344424 [debye]
Dipole Moment X = -0.8656441936 [debye]
Dipole Moment Y = 1.224211514 [debye]
Dipole Moment Z = 2.123211075e-006 [debye]
Electronic Energy = -308781.0862 [kCalories]
Nuclear Repulsion Energy = 246406.8749 [kCalories]
Rms Gradient = 0.08728847 [kCalories/angstrom]
Total Potential Energy = -62374.21131 [kCalories]
Publication: mirek-20150728181039
Title: Methoxychlor.mol Authored by : Mirek
HOMO: -9.109444 LUMO: -0.07833041 [eV]
Chemical Potential = -4.593887205 Hardness = 9.03111359
Electrophicility index = 1.16839409902
Dipole Moment Average = 2.717343762 [debye]
Dipole Moment X = 2.041937631 [debye]
Dipole Moment Y = -0.07789900663 [debye]
Dipole Moment Z = 1.791195014 [debye]
Electronic Energy = -574012.4009 [kCalories]
Nuclear Repulsion Energy = 489532.925 [kCalories]
Rms Gradient = 0.08272604 [kCalories/angstrom]
Total Potential Energy = -84479.47593 [kCalories]
Publication: mirek-20150728181049
Title: Mirex.mol Authored by : Mirek
HOMO: -10.50254 LUMO: -0.05373601 [eV]
Chemical Potential = -5.278138005 Hardness = 10.44880399
Electrophicility index = 1.33310668027
Dipole Moment Average = 5.449771212e-006 [debye]
Dipole Moment X = 4.584993771e-007 [debye]
Dipole Moment Y = 1.916082833e-007 [debye]
Dipole Moment Z = 5.427068348e-006 [debye]
Electronic Energy = -779141.0261 [kCalories]
Nuclear Repulsion Energy = 664223.8388 [kCalories]
Rms Gradient = 0.0834269 [kCalories/angstrom]
Total Potential Energy = -114917.1873 [kCalories]
Publication: mirek-20150728181057
Title: Nitrogen_dioxide.mol Authored by : Mirek
Publication: mirek-20150728181100
Title: Nitrophenol.mol Authored by : Mirek
Publication: mirek-20150728181115
Title: Oxychlordane.mol Authored by : Mirek
HOMO: -9.454137 LUMO: -0.5130303 [eV]
Chemical Potential = -4.98358365 Hardness = 8.9411067
Electrophicility index = 1.38887202837
Dipole Moment Average = 3.783576288 [debye]
Dipole Moment X = 0.0259094499 [debye]
Dipole Moment Y = 3.70008662 [debye]
Dipole Moment Z = -0.7900235634 [debye]
Electronic Energy = -588559.4306 [kCalories]
Nuclear Repulsion Energy = 494677.1583 [kCalories]
Rms Gradient = 0.08141666 [kCalories/angstrom]
Total Potential Energy = -93882.27225 [kCalories]
Publication: mirek-20150728181120
Title: Pentachlorophenol.mol Authored by : Mirek
HOMO: -9.136338 LUMO: -0.7894292 [eV]
Chemical Potential = -4.9628836 Hardness = 8.3469088
Electrophicility index = 1.47540929327
Dipole Moment Average = 1.102859538 [debye]
Dipole Moment X = 0.06260032324 [debye]
Dipole Moment Y = -1.10108145 [debye]
Dipole Moment Z = -5.528626324e-015 [debye]
Electronic Energy = -261579.303 [kCalories]
Nuclear Repulsion Energy = 201542.1051 [kCalories]
Rms Gradient = 0.08494453 [kCalories/angstrom]
Total Potential Energy = -60037.19793 [kCalories]
Publication: mirek-20150728181128
Title: Phenanthrene.mol Authored by : Mirek
HOMO: -8.740493 LUMO: -0.5349263 [eV]
Chemical Potential = -4.63770965 Hardness = 8.2055667
Electrophicility index = 1.31059508649
Dipole Moment Average = 0.0154367125 [debye]
Dipole Moment X = -0.007737107519 [debye]
Dipole Moment Y = 0.01335774158 [debye]
Dipole Moment Z = 3.247865417e-015 [debye]
Electronic Energy = -251638.6424 [kCalories]
Nuclear Repulsion Energy = 209854.8641 [kCalories]
Rms Gradient = 0.06865536 [kCalories/angstrom]
Total Potential Energy = -41783.77833 [kCalories]
Publication: mirek-20150728181140
Title: ppDDE.mol Authored by : Mirek
HOMO: -8.887839 LUMO: -1.103628 [eV]
Chemical Potential = -4.9957335 Hardness = 7.784211
Electrophicility index = 1.60307532793
Dipole Moment Average = 0.3448104784 [debye]
Dipole Moment X = -0.0005715107998 [debye]
Dipole Moment Y = -0.3448100048 [debye]
Dipole Moment Z = 1.730979383e-013 [debye]
Electronic Energy = -409450.9044 [kCalories]
Nuclear Repulsion Energy = 339201.3922 [kCalories]
Rms Gradient = 0.08531177 [kCalories/angstrom]
Total Potential Energy = -70249.5122 [kCalories]
Publication: mirek-20150728181153
Title: Tetrachloro-dibenzo-p-dioxin.mol Authored by : Mirek
HOMO: -8.863437 LUMO: -0.7083323 [eV]
Chemical Potential = -4.78588465 Hardness = 8.1551047
Electrophicility index = 1.40431623662
Dipole Moment Average = 1.597065129 [debye]
Dipole Moment X = 0.7982536962 [debye]
Dipole Moment Y = -1.28445652 [debye]
Dipole Moment Z = -0.5133999518 [debye]
Electronic Energy = -438248.9414 [kCalories]
Nuclear Repulsion Energy = 361320.5564 [kCalories]
Rms Gradient = 0.08593479 [kCalories/angstrom]
Total Potential Energy = -76928.38498 [kCalories]
Publication: mirek-20150728181206
Title: trans-Chlordane.mol Authored by : Mirek
HOMO: -9.557745 LUMO: -0.5813043 [eV]
Chemical Potential = -5.06952465 Hardness = 8.9764407
Electrophicility index = 1.43152954695
Dipole Moment Average = 2.105774071 [debye]
Dipole Moment X = 1.057693201 [debye]
Dipole Moment Y = -0.3004523933 [debye]
Dipole Moment Z = -1.795911437 [debye]
Electronic Energy = -543611.5296 [kCalories]
Nuclear Repulsion Energy = 455734.1636 [kCalories]
Rms Gradient = 0.08921733 [kCalories/angstrom]
Total Potential Energy = -87877.36597 [kCalories]
Publication: mirek-20150620161042
Title: NH4.HIN Authored by : Mirek
HOMO: -24.23692 LUMO: -5.437727 [eV]
Chemical Potential = -14.8373235 Hardness = 18.799193
Electrophicility index = 5.8552026314
Dipole Moment Average = 1.425743492e-005 [debye]
Dipole Moment X = 9.964890417e-006 [debye]
Dipole Moment Y = 1.019672277e-005 [debye]
Dipole Moment Z = 4.747954479e-008 [debye]
Electronic Energy = -11038.82383 [kCalories]
Nuclear Repulsion Energy = 6030.240702 [kCalories]
Rms Gradient = 0.00229285 [kCalories/angstrom]
Total Potential Energy = -5008.58313 [kCalories]
Publication: ostlund-20150911212912
Title: Aldrin Authored by : ostlund
HOMO: -0.3732521 LUMO: 0.08476944 [eV]
Chemical Potential = -0.14424133 Hardness = 0.45802154
Electrophicility index = 0.022712426669
Dipole Moment Average = 4.743251574 [debye]
Dipole Moment X = -4.358334719 [debye]
Dipole Moment Y = -0.0003012768507 [debye]
Dipole Moment Z = 1.87172484 [debye]
Electronic Energy = -3508773.821 [kCalories]
Nuclear Repulsion Energy = 1500617.739 [kCalories]
Rms Gradient = 0.08350614 [kCalories/angstrom]
Total Potential Energy = -2008156.082 [kCalories]
Publication: ostlund-20150912094003
Title: Aspirochlorine Authored by : ostlund
HOMO: -0.3421333 LUMO: -0.009245857 [eV]
Chemical Potential = -0.1756895785 Hardness = 0.332887443
Electrophicility index = 0.0463622594402
Dipole Moment Average = 3.081668265 [debye]
Dipole Moment X = 0.1703621852 [debye]
Dipole Moment Y = 0.4496826909 [debye]
Dipole Moment Z = 3.043918773 [debye]
Electronic Energy = -2847115.644 [kCalories]
Nuclear Repulsion Energy = 1475485.18 [kCalories]
Rms Gradient = 0.08120683 [kCalories/angstrom]
Total Potential Energy = -1371630.464 [kCalories]
Publication: ostlund-20150912094036
Title: Benzene Authored by : ostlund
HOMO: -0.3390057 LUMO: 0.1512547 [eV]
Chemical Potential = -0.0938755 Hardness = 0.4902604
Electrophicility index = 0.00898768236253
Dipole Moment Average = 2.686893474e-005 [debye]
Dipole Moment X = -2.659985154e-005 [debye]
Dipole Moment Y = -2.69100426e-006 [debye]
Dipole Moment Z = -2.673209413e-006 [debye]
Electronic Energy = -272676.7675 [kCalories]
Nuclear Repulsion Energy = 128713.8775 [kCalories]
Rms Gradient = 0.03696959 [kCalories/angstrom]
Total Potential Energy = -143962.89 [kCalories]
Publication: ostlund-20150912094801
Title: Benzoic_acid Authored by : ostlund
HOMO: -0.3637025 LUMO: 0.08541239 [eV]
Chemical Potential = -0.139145055 Hardness = 0.44911489
Electrophicility index = 0.0215550038109
Dipole Moment Average = 5.503783276 [debye]
Dipole Moment X = 2.774515372 [debye]
Dipole Moment Y = 4.753282529 [debye]
Dipole Moment Z = -1.481821741e-005 [debye]
Electronic Energy = -516665.0076 [kCalories]
Nuclear Repulsion Energy = 255638.0647 [kCalories]
Rms Gradient = 0.08120012 [kCalories/angstrom]
Total Potential Energy = -261026.9428 [kCalories]
Publication: ostlund-20150912095014
Title: Benzoquinone Authored by : ostlund
HOMO: -0.4052493 LUMO: 0.01144322 [eV]
Chemical Potential = -0.19690304 Hardness = 0.41669252
Electrophicility index = 0.0465220819913
Dipole Moment Average = 0.0001008752318 [debye]
Dipole Moment X = -3.418640502e-005 [debye]
Dipole Moment Y = 9.192129142e-005 [debye]
Dipole Moment Z = -2.361309545e-005 [debye]
Electronic Energy = -440215.794 [kCalories]
Nuclear Repulsion Energy = 203581.5123 [kCalories]
Rms Gradient = 0.01807288 [kCalories/angstrom]
Total Potential Energy = -236634.2817 [kCalories]
Publication: ostlund-20150911161013
Title: acs example hydrogen peroxide 4 Authored by : ostlund
Publication: ostlund-20150911161247
Title: Acetic_Acid Authored by : ostlund
HOMO: -0.3392457 LUMO: 0.3117565 [eV]
Chemical Potential = -0.0137446 Hardness = 0.6510022
Electrophicility index = 0.000145094770156
Dipole Moment Average = 3.567328573 [debye]
Dipole Moment X = 3.566466043 [debye]
Dipole Moment Y = -0.07844174206 [debye]
Dipole Moment Z = 4.203283672e-006 [debye]
Electronic Energy = -216926.6454 [kCalories]
Nuclear Repulsion Energy = 75868.14698 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -141058.4984 [kCalories]
Publication: ostlund-20150911161250
Title: Acetonitrile Authored by : ostlund
HOMO: -0.4028294 LUMO: 0.3549404 [eV]
Chemical Potential = -0.0239445 Hardness = 0.7577698
Electrophicility index = 0.00037830689495
Dipole Moment Average = 3.046118005 [debye]
Dipole Moment X = 2.496945591e-006 [debye]
Dipole Moment Y = 3.046118005 [debye]
Dipole Moment Z = -2.479345333e-006 [debye]
Electronic Energy = -118505.1096 [kCalories]
Nuclear Repulsion Energy = 36759.72288 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -81745.38672 [kCalories]
Publication: ostlund-20150911161301
Title: Acenaphthylene Authored by : ostlund
HOMO: -0.2376398 LUMO: 0.1566198 [eV]
Chemical Potential = -0.04051 Hardness = 0.3942596
Electrophicility index = 0.00208119231593
Dipole Moment Average = 0.2072888304 [debye]
Dipole Moment X = -0.1721866553 [debye]
Dipole Moment Y = 0.1154133787 [debye]
Dipole Moment Z = 0.0004085945555 [debye]
Electronic Energy = -668376.0794 [kCalories]
Nuclear Repulsion Energy = 383813.5897 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -284562.4896 [kCalories]
Publication: ostlund-20150911161310
Title: Acrylamide Authored by : ostlund
HOMO: -0.2900383 LUMO: 0.2376335 [eV]
Chemical Potential = -0.0262024 Hardness = 0.5276718
Electrophicility index = 0.000650561358178
Dipole Moment Average = 2.77262813 [debye]
Dipole Moment X = 0.3107777431 [debye]
Dipole Moment Y = 2.755155883 [debye]
Dipole Moment Z = -3.465592817e-007 [debye]
Electronic Energy = -254029.0561 [kCalories]
Nuclear Repulsion Energy = 101779.1231 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -152249.933 [kCalories]
Publication: ostlund-20150911161339
Title: Aldrin Authored by : ostlund
HOMO: -0.311207 LUMO: 0.2005675 [eV]
Chemical Potential = -0.05531975 Hardness = 0.5117745
Electrophicility index = 0.00298986637676
Dipole Moment Average = 4.305315688 [debye]
Dipole Moment X = -3.945443715 [debye]
Dipole Moment Y = -0.000231312333 [debye]
Dipole Moment Z = 1.723141611 [debye]
Electronic Energy = -3524117.615 [kCalories]
Nuclear Repulsion Energy = 1528050.336 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1996067.279 [kCalories]
Publication: ostlund-20150911161346
Title: Alpha-Aminobutyric_acid Authored by : ostlund
HOMO: -0.3125297 LUMO: 0.3120865 [eV]
Chemical Potential = -0.0002216 Hardness = 0.6246162
Electrophicility index = 3.93093871084e-08
Dipole Moment Average = 2.627866147 [debye]
Dipole Moment X = 1.946711236 [debye]
Dipole Moment Y = 1.297891062 [debye]
Dipole Moment Z = -1.196442492 [debye]
Electronic Energy = -425101.3125 [kCalories]
Nuclear Repulsion Energy = 201550.8419 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -223550.4706 [kCalories]
Publication: ostlund-20150911161358
Title: Amidox Authored by : ostlund
HOMO: -0.2709623 LUMO: 0.2171546 [eV]
Chemical Potential = -0.02690385 Hardness = 0.4881169
Electrophicility index = 0.000741438316131
Dipole Moment Average = 5.260646398 [debye]
Dipole Moment X = 3.913246892 [debye]
Dipole Moment Y = -3.51580706 [debye]
Dipole Moment Z = -2.167243282e-005 [debye]
Electronic Energy = -1485434.332 [kCalories]
Nuclear Repulsion Energy = 585987.7931 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -899446.5393 [kCalories]
Publication: ostlund-20150911161408
Title: Anthracene Authored by : ostlund
HOMO: -0.1923518 LUMO: 0.1678854 [eV]
Chemical Potential = -0.0122332 Hardness = 0.3602372
Electrophicility index = 0.00020771200509
Dipole Moment Average = 0.001907639179 [debye]
Dipole Moment X = 0.0004474523726 [debye]
Dipole Moment Y = -0.001080930544 [debye]
Dipole Moment Z = -0.001506805485 [debye]
Electronic Energy = -814360.4262 [kCalories]
Nuclear Repulsion Energy = 482114.1778 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -332246.2484 [kCalories]
Publication: ostlund-20150911161413
Title: Aspartic_acid Authored by : ostlund
HOMO: -0.3151157 LUMO: 0.274397 [eV]
Chemical Potential = -0.02035935 Hardness = 0.5895127
Electrophicility index = 0.000351564209238
Dipole Moment Average = 4.015921003 [debye]
Dipole Moment X = 3.162664313 [debye]
Dipole Moment Y = -1.664610587 [debye]
Dipole Moment Z = 1.831460492 [debye]
Electronic Energy = -610872.3977 [kCalories]
Nuclear Repulsion Energy = 295391.3791 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -315481.0186 [kCalories]
Publication: ostlund-20150911161447
Title: Aspirochlorine Authored by : ostlund
HOMO: -0.2476146 LUMO: 0.2174197 [eV]
Chemical Potential = -0.01509745 Hardness = 0.4650343
Electrophicility index = 0.000245071166259
Dipole Moment Average = 1.343941316 [debye]
Dipole Moment X = -0.452315057 [debye]
Dipole Moment Y = 0.7444281288 [debye]
Dipole Moment Z = 1.023433492 [debye]
Electronic Energy = -2834111.222 [kCalories]
Nuclear Repulsion Energy = 1471438.118 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1362673.104 [kCalories]
Publication: ostlund-20150911161451
Title: Benzene Authored by : ostlund
HOMO: -0.2808633 LUMO: 0.2701467 [eV]
Chemical Potential = -0.0053583 Hardness = 0.55101
Electrophicility index = 2.60534100016e-05
Dipole Moment Average = 6.473436201e-006 [debye]
Dipole Moment X = -6.206003265e-006 [debye]
Dipole Moment Y = 1.018381025e-006 [debye]
Dipole Moment Z = -1.534209831e-006 [debye]
Electronic Energy = -270806.546 [kCalories]
Nuclear Repulsion Energy = 127803.0842 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -143003.4618 [kCalories]
Publication: ostlund-20150911161458
Title: Benzoic_acid Authored by : ostlund
HOMO: -0.2910676 LUMO: 0.2047309 [eV]
Chemical Potential = -0.04316835 Hardness = 0.4957985
Electrophicility index = 0.00187929818437
Dipole Moment Average = 3.976762282 [debye]
Dipole Moment X = 2.357350254 [debye]
Dipole Moment Y = 3.202739144 [debye]
Dipole Moment Z = -3.401259559e-008 [debye]
Electronic Energy = -512882.0756 [kCalories]
Nuclear Repulsion Energy = 253745.1949 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -259136.8807 [kCalories]
Publication: ostlund-20150911161502
Title: Benzoquinone Authored by : ostlund
HOMO: -0.3001127 LUMO: 0.1400933 [eV]
Chemical Potential = -0.0800097 Hardness = 0.440206
Electrophicility index = 0.00727108682536
Dipole Moment Average = 3.530814965e-005 [debye]
Dipole Moment X = 8.471761767e-006 [debye]
Dipole Moment Y = -3.426181267e-005 [debye]
Dipole Moment Z = -1.011373461e-006 [debye]
Electronic Energy = -437248.1482 [kCalories]
Nuclear Repulsion Energy = 202340.4425 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -234907.7057 [kCalories]
Publication: ostlund-20150911161506
Title: Beta-Aminoisobutyric_acid Authored by : ostlund
HOMO: -0.3192182 LUMO: 0.3229023 [eV]
Chemical Potential = 0.00184205 Hardness = 0.6421205
Electrophicility index = 2.64214287077e-06
Dipole Moment Average = 4.507062128 [debye]
Dipole Moment X = 0.7671844377 [debye]
Dipole Moment Y = 1.209967228 [debye]
Dipole Moment Z = -4.273291047 [debye]
Electronic Energy = -424382.2345 [kCalories]
Nuclear Repulsion Energy = 200829.5547 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -223552.6798 [kCalories]
Publication: ostlund-20150911161508
Title: Boron_trifluoride Authored by : ostlund
HOMO: -0.4783481 LUMO: 0.3395202 [eV]
Chemical Potential = -0.06941395 Hardness = 0.8178683
Electrophicility index = 0.00294564323779
Dipole Moment Average = 1.658900619e-006 [debye]
Dipole Moment X = 1.385332303e-006 [debye]
Dipole Moment Y = -4.239798258e-007 [debye]
Dipole Moment Z = 8.081130992e-007 [debye]
Electronic Energy = -269524.5179 [kCalories]
Nuclear Repulsion Energy = 69561.17836 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -199963.3396 [kCalories]
Publication: ostlund-20150911161518
Title: Camphor Authored by : ostlund
HOMO: -0.2979187 LUMO: 0.3014328 [eV]
Chemical Potential = 0.00175705 Hardness = 0.5993515
Electrophicility index = 2.57547090689e-06
Dipole Moment Average = 2.010117126 [debye]
Dipole Moment X = -0.0006092861025 [debye]
Dipole Moment Y = -1.505969089 [debye]
Dipole Moment Z = 1.331400613 [debye]
Electronic Energy = -717789.982 [kCalories]
Nuclear Repulsion Energy = 430844.534 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -286945.448 [kCalories]
Publication: ostlund-20150911161549
Title: Captan Authored by : ostlund
HOMO: 0.8819963 LUMO: 0.8998077 [eV]
Chemical Potential = 0.890902 Hardness = 0.0178114
Electrophicility index = 22.2808530942
Dipole Moment Average = 651.1325665 [debye]
Dipole Moment X = 53.78385609 [debye]
Dipole Moment Y = -641.3103849 [debye]
Dipole Moment Z = 99.00457667 [debye]
Electronic Energy = -2375383.63 [kCalories]
Nuclear Repulsion Energy = 1037796.958 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1337586.672 [kCalories]
Publication: ostlund-20150911161552
Title: carbon_dioxide Authored by : ostlund
HOMO: -0.3892648 LUMO: 0.3154794 [eV]
Chemical Potential = -0.0368927 Hardness = 0.7047442
Electrophicility index = 0.000965649176886
Dipole Moment Average = 0.0001345451496 [debye]
Dipole Moment X = 8.650248196e-007 [debye]
Dipole Moment Y = -0.0001345421753 [debye]
Dipole Moment Z = -2.282415394e-007 [debye]
Electronic Energy = -152132.6635 [kCalories]
Nuclear Repulsion Energy = 36000.63458 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -116132.029 [kCalories]
Publication: ostlund-20150911161620
Title: Chlordane Authored by : ostlund
HOMO: -0.3392834 LUMO: 0.1836072 [eV]
Chemical Potential = -0.0778381 Hardness = 0.5228906
Electrophicility index = 0.00579353483464
Dipole Moment Average = 2.857124608 [debye]
Dipole Moment X = 1.649580622 [debye]
Dipole Moment Y = 0.6869952087 [debye]
Dipole Moment Z = -2.229368157 [debye]
Electronic Energy = -4288413.605 [kCalories]
Nuclear Repulsion Energy = 1769489.671 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2518923.933 [kCalories]
Publication: ostlund-20150911161623
Title: Chloromethane Authored by : ostlund
HOMO: -0.3826551 LUMO: 0.3850663 [eV]
Chemical Potential = 0.0012056 Hardness = 0.7677214
Electrophicility index = 9.46613810687e-07
Dipole Moment Average = 2.223908413 [debye]
Dipole Moment X = 8.16235133e-006 [debye]
Dipole Moment Y = 2.223908413 [debye]
Dipole Moment Z = -4.656990868e-006 [debye]
Electronic Energy = -342175.4317 [kCalories]
Nuclear Repulsion Energy = 32360.21307 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -309815.2186 [kCalories]
Publication: ostlund-20150911161641
Title: Chrysene Authored by : ostlund
HOMO: -0.2073906 LUMO: 0.1851505 [eV]
Chemical Potential = -0.01112005 Hardness = 0.3925411
Electrophicility index = 0.000157506452194
Dipole Moment Average = 0.000257846572 [debye]
Dipole Moment X = 0.0001733812594 [debye]
Dipole Moment Y = -0.0001864546425 [debye]
Dipole Moment Z = -4.072419286e-005 [debye]
Electronic Energy = -1143877.79 [kCalories]
Nuclear Repulsion Energy = 716998.5164 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -426879.2738 [kCalories]
Publication: ostlund-20150911161648
Title: Coumarin Authored by : ostlund
HOMO: -0.2390533 LUMO: 0.1810797 [eV]
Chemical Potential = -0.0289868 Hardness = 0.420133
Electrophicility index = 0.000999962600224
Dipole Moment Average = 3.705488259 [debye]
Dipole Moment X = -2.301233204 [debye]
Dipole Moment Y = -2.884497686 [debye]
Dipole Moment Z = 0.3385883559 [debye]
Electronic Energy = -653829.4269 [kCalories]
Nuclear Repulsion Energy = 347737.5823 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -306091.8446 [kCalories]
Publication: ostlund-20150911161653
Title: Cyanogen Authored by : ostlund
HOMO: -0.4302514 LUMO: 0.195328 [eV]
Chemical Potential = -0.1174617 Hardness = 0.6255794
Electrophicility index = 0.0110275777678
Dipole Moment Average = 1.011935427e-006 [debye]
Dipole Moment X = -1.565467177e-007 [debye]
Dipole Moment Y = 9.177415628e-007 [debye]
Dipole Moment Z = -3.965562482e-007 [debye]
Electronic Energy = -162431.3973 [kCalories]
Nuclear Repulsion Energy = 48087.50387 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -114343.8934 [kCalories]
Publication: ostlund-20150911161657
Title: Cyclohexane Authored by : ostlund
HOMO: -0.382782 LUMO: 0.5616817 [eV]
Chemical Potential = 0.08944985 Hardness = 0.9444637
Electrophicility index = 0.00423588310754
Dipole Moment Average = 0.0001505411788 [debye]
Dipole Moment X = -4.376626502e-005 [debye]
Dipole Moment Y = -0.0001184144626 [debye]
Dipole Moment Z = -8.200716805e-005 [debye]
Electronic Energy = -306307.637 [kCalories]
Nuclear Repulsion Energy = 161054.0411 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -145253.5959 [kCalories]
Publication: ostlund-20150911161700
Title: Cyclopropane_carboxylic_acid Authored by : ostlund
HOMO: -0.3311646 LUMO: 0.3043822 [eV]
Chemical Potential = -0.0133912 Hardness = 0.6355468
Electrophicility index = 0.000141078703756
Dipole Moment Average = 3.77025994 [debye]
Dipole Moment X = 0.7125748534 [debye]
Dipole Moment Y = 3.296624974 [debye]
Dipole Moment Z = 1.685040318 [debye]
Electronic Energy = -334397.0526 [kCalories]
Nuclear Repulsion Energy = 145686.1924 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -188710.8602 [kCalories]
Publication: ostlund-20150911161756
Title: Decachlorobiphenyl Authored by : ostlund
HOMO: -0.3075505 LUMO: 0.1014659 [eV]
Chemical Potential = -0.1030423 Hardness = 0.4090164
Electrophicility index = 0.0129795719552
Dipole Moment Average = 0.001267967876 [debye]
Dipole Moment X = -0.0004870352575 [debye]
Dipole Moment Y = 0.001170694836 [debye]
Dipole Moment Z = -3.576767287e-006 [debye]
Electronic Energy = -5344174.037 [kCalories]
Nuclear Repulsion Energy = 2210218.601 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -3133955.437 [kCalories]
Publication: mirek-20150830145455
Title: Heptachlor_epoxide Authored by : Mirek
HOMO: -9.413343 LUMO: -0.4862261 [eV]
Chemical Potential = -4.94978455 Hardness = 8.9271169
Electrophicility index = 1.37224410556
Dipole Moment Average = 0.9222380772 [debye]
Dipole Moment X = -0.8751348743 [debye]
Dipole Moment Y = 0.1176927137 [debye]
Dipole Moment Z = 0.2661023259 [debye]
Electronic Energy = -538151.5548 [kCalories]
Nuclear Repulsion Energy = 451209.0389 [kCalories]
Rms Gradient = 0.09151259 [kCalories/angstrom]
Total Potential Energy = -86942.51587 [kCalories]
Publication: mirek-20150830145457
Title: Hexachlorocyclopentadiene Authored by : Mirek
HOMO: -9.034136 LUMO: -1.297815 [eV]
Chemical Potential = -5.1659755 Hardness = 7.736321
Electrophicility index = 1.72480581316
Dipole Moment Average = 0.7819290951 [debye]
Dipole Moment X = 0.6017695983 [debye]
Dipole Moment Y = 0.4992859231 [debye]
Dipole Moment Z = 0.0001649917947 [debye]
Electronic Energy = -236371.1747 [kCalories]
Nuclear Repulsion Energy = 178910.7193 [kCalories]
Rms Gradient = 0.09931454 [kCalories/angstrom]
Total Potential Energy = -57460.45544 [kCalories]
Publication: mirek-20150830145501
Title: Isodrin Authored by : Mirek
HOMO: -9.006919 LUMO: 0.2946641 [eV]
Chemical Potential = -4.35612745 Hardness = 9.3015831
Electrophicility index = 1.02003315762
Dipole Moment Average = 2.080099501 [debye]
Dipole Moment X = 0.8230611679 [debye]
Dipole Moment Y = -1.496233806 [debye]
Dipole Moment Z = -1.187715726 [debye]
Electronic Energy = -246229.6059 [kCalories]
Nuclear Repulsion Energy = 203050.2178 [kCalories]
Rms Gradient = 0.09192339 [kCalories/angstrom]
Total Potential Energy = -43179.38806 [kCalories]
Publication: mirek-20150830145505
Title: Juglone Authored by : Mirek
HOMO: -9.582715 LUMO: -1.707356 [eV]
Chemical Potential = -5.6450355 Hardness = 7.875359
Electrophicility index = 2.02317289893
Dipole Moment Average = 0.3149628138 [debye]
Dipole Moment X = 0.2985586666 [debye]
Dipole Moment Y = 0.1003209683 [debye]
Dipole Moment Z = 9.921223836e-015 [debye]
Electronic Energy = -253634.9938 [kCalories]
Nuclear Repulsion Energy = 203887.8799 [kCalories]
Rms Gradient = 0.09909521 [kCalories/angstrom]
Total Potential Energy = -49747.11396 [kCalories]
Publication: mirek-20150830145510
Title: Kepone Authored by : Mirek
HOMO: -10.39814 LUMO: -0.4970435 [eV]
Chemical Potential = -5.44759175 Hardness = 9.9010965
Electrophicility index = 1.49863481659
Dipole Moment Average = 1.172894692 [debye]
Dipole Moment X = 0.8224668605 [debye]
Dipole Moment Y = -0.0001246875241 [debye]
Dipole Moment Z = 0.8361998606 [debye]
Electronic Energy = -698714.2164 [kCalories]
Nuclear Repulsion Energy = 591642.4017 [kCalories]
Rms Gradient = 0.0648572 [kCalories/angstrom]
Total Potential Energy = -107071.8147 [kCalories]
Publication: mirek-20150830145515
Title: Lauric_acid Authored by : Mirek
HOMO: -11.17651 LUMO: 1.046673 [eV]
Chemical Potential = -5.0649185 Hardness = 12.223183
Electrophicility index = 1.04937475826
Dipole Moment Average = 4.194593277 [debye]
Dipole Moment X = 4.185059604 [debye]
Dipole Moment Y = 0.2826461992 [debye]
Dipole Moment Z = -7.036589455e-006 [debye]
Electronic Energy = -320191.1168 [kCalories]
Nuclear Repulsion Energy = 265257.6347 [kCalories]
Rms Gradient = 0.07431011 [kCalories/angstrom]
Total Potential Energy = -54933.48212 [kCalories]
Publication: mirek-20150830145519
Title: Lindane Authored by : Mirek
HOMO: -10.49719 LUMO: -0.1553647 [eV]
Chemical Potential = -5.32627735 Hardness = 10.3418253
Electrophicility index = 1.37157753038
Dipole Moment Average = 1.50392435 [debye]
Dipole Moment X = -0.8682878029 [debye]
Dipole Moment Y = 1.227951441 [debye]
Dipole Moment Z = -8.071785298e-007 [debye]
Electronic Energy = -308763.5846 [kCalories]
Nuclear Repulsion Energy = 246389.3669 [kCalories]
Rms Gradient = 0.08663732 [kCalories/angstrom]
Total Potential Energy = -62374.21775 [kCalories]
Publication: mirek-20150830145521
Title: m-Cresol Authored by : Mirek
HOMO: -9.115289 LUMO: 0.2782624 [eV]
Chemical Potential = -4.4185133 Hardness = 9.3935514
Electrophicility index = 1.03918416746
Dipole Moment Average = 0.9266400821 [debye]
Dipole Moment X = 0.860131932 [debye]
Dipole Moment Y = -0.3447243846 [debye]
Dipole Moment Z = 1.978702201e-006 [debye]
Electronic Energy = -125729.4373 [kCalories]
Nuclear Repulsion Energy = 96986.3282 [kCalories]
Rms Gradient = 0.08211939 [kCalories/angstrom]
Total Potential Energy = -28743.10907 [kCalories]
Publication: mirek-20150901134257
Title: 2-Acetylaminofluorene Authored by : Mirek
HOMO: -8.412879 LUMO: -0.3675065 [eV]
Chemical Potential = -4.39019275 Hardness = 8.0453725
Electrophicility index = 1.19781852128
Dipole Moment Average = 3.392787936 [debye]
Dipole Moment X = 2.918259951 [debye]
Dipole Moment Y = -1.643599151 [debye]
Dipole Moment Z = -0.5416185612 [debye]
Electronic Energy = -356906.8303 [kCalories]
Nuclear Repulsion Energy = 300797.7022 [kCalories]
Rms Gradient = 0.09754815 [kCalories/angstrom]
Total Potential Energy = -56109.12816 [kCalories]
Publication: mirek-20150901134305
Title: 2-Propynenitrile Authored by : Mirek
HOMO: -11.57987 LUMO: 0.1472726 [eV]
Chemical Potential = -5.7162987 Hardness = 11.7271426
Electrophicility index = 1.39318126939
Dipole Moment Average = 3.329377264 [debye]
Dipole Moment X = -1.029164579e-015 [debye]
Dipole Moment Y = 3.329377264 [debye]
Dipole Moment Z = 3.287257728e-015 [debye]
Electronic Energy = -30789.93557 [kCalories]
Nuclear Repulsion Energy = 18569.22281 [kCalories]
Rms Gradient = 0.0247937 [kCalories/angstrom]
Total Potential Energy = -12220.71276 [kCalories]
Publication: mirek-20150901134453
Title: 2-Acetylaminofluorene Authored by : Mirek
HOMO: -8.412879 LUMO: -0.3675065 [eV]
Chemical Potential = -4.39019275 Hardness = 8.0453725
Electrophicility index = 1.19781852128
Dipole Moment Average = 3.392787936 [debye]
Dipole Moment X = 2.918259951 [debye]
Dipole Moment Y = -1.643599151 [debye]
Dipole Moment Z = -0.5416185612 [debye]
Electronic Energy = -356906.8303 [kCalories]
Nuclear Repulsion Energy = 300797.7022 [kCalories]
Rms Gradient = 0.09754815 [kCalories/angstrom]
Total Potential Energy = -56109.12816 [kCalories]
Publication: mirek-20150901134455
Title: 2-Propynenitrile Authored by : Mirek
HOMO: -11.57987 LUMO: 0.1472726 [eV]
Chemical Potential = -5.7162987 Hardness = 11.7271426
Electrophicility index = 1.39318126939
Dipole Moment Average = 3.329377264 [debye]
Dipole Moment X = -1.029164579e-015 [debye]
Dipole Moment Y = 3.329377264 [debye]
Dipole Moment Z = 3.287257728e-015 [debye]
Electronic Energy = -30789.93557 [kCalories]
Nuclear Repulsion Energy = 18569.22281 [kCalories]
Rms Gradient = 0.0247937 [kCalories/angstrom]
Total Potential Energy = -12220.71276 [kCalories]
Publication: ostlund-20150912141726
Title: Captan Authored by : ostlund
HOMO: -0.3776963 LUMO: 0.06851731 [eV]
Chemical Potential = -0.154589495 Hardness = 0.44621361
Electrophicility index = 0.0267785556388
Dipole Moment Average = 5.154657134 [debye]
Dipole Moment X = -0.393326872 [debye]
Dipole Moment Y = 5.094578644 [debye]
Dipole Moment Z = -0.6790085239 [debye]
Electronic Energy = -2483746.959 [kCalories]
Nuclear Repulsion Energy = 1031711.209 [kCalories]
Rms Gradient = 0.09647792 [kCalories/angstrom]
Total Potential Energy = -1452035.75 [kCalories]
Publication: ostlund-20150912141732
Title: carbon_dioxide Authored by : ostlund
HOMO: -0.5214904 LUMO: 0.2110452 [eV]
Chemical Potential = -0.1552226 Hardness = 0.7325356
Electrophicility index = 0.0164456550308
Dipole Moment Average = 7.401711371e-006 [debye]
Dipole Moment X = -1.78151179e-006 [debye]
Dipole Moment Y = 6.925357647e-006 [debye]
Dipole Moment Z = 1.910750747e-006 [debye]
Electronic Energy = -153844.9966 [kCalories]
Nuclear Repulsion Energy = 36776.02924 [kCalories]
Rms Gradient = 0.008557219 [kCalories/angstrom]
Total Potential Energy = -117068.9674 [kCalories]
Publication: ostlund-20150913113313
Title: dechlorane Authored by : ostlund
HOMO: -0.4556008 LUMO: 0.02400969 [eV]
Chemical Potential = -0.215795555 Hardness = 0.47961049
Electrophicility index = 0.0485474385243
Dipole Moment Average = 0.004904364741 [debye]
Dipole Moment X = 0.004346817264 [debye]
Dipole Moment Y = 3.887194533e-005 [debye]
Dipole Moment Z = -0.00227078448 [debye]
Electronic Energy = -6612709.873 [kCalories]
Nuclear Repulsion Energy = 2932997.873 [kCalories]
Rms Gradient = 0.09369466 [kCalories/angstrom]
Total Potential Energy = -3679712 [kCalories]
Publication: mirek-20150616150826
Title: BiCl3 by MS Authored by : ms
HOMO: -10.321 LUMO: -3.551371 [eV]
Chemical Potential = -6.9361855 Hardness = 6.769629
Electrophicility index = 3.5534199356
Dipole Moment Average = 0.0002651938847 [debye]
Dipole Moment X = -3.536060333e-014 [debye]
Dipole Moment Y = 0.0002651938847 [debye]
Dipole Moment Z = -2.649611279e-015 [debye]
Electronic Energy = -48472.43452 [kCalories]
Nuclear Repulsion Energy = 23978.60248 [kCalories]
Rms Gradient = 0.04276927 [kCalories/angstrom]
Total Potential Energy = -24493.83203 [kCalories]
Publication: mirek-20150830144655
Title: Ethanoic_acid Authored by : Mirek
HOMO: -11.26205 LUMO: 1.010354 [eV]
Chemical Potential = -5.125848 Hardness = 12.272404
Electrophicility index = 1.07046336313
Dipole Moment Average = 4.248330031 [debye]
Dipole Moment X = 4.242159832 [debye]
Dipole Moment Y = -0.2288842769 [debye]
Dipole Moment Z = 6.298025934e-006 [debye]
Electronic Energy = -56753.18515 [kCalories]
Nuclear Repulsion Energy = 36303.68033 [kCalories]
Rms Gradient = 0.09362753 [kCalories/angstrom]
Total Potential Energy = -20449.50482 [kCalories]
Publication: ostlund-20150911162855
Title: n-pentacosane Authored by : ostlund
HOMO: -0.3491745 LUMO: 0.549991 [eV]
Chemical Potential = 0.10040825 Hardness = 0.8991655
Electrophicility index = 0.00560620746017
Dipole Moment Average = 0.02128837378 [debye]
Dipole Moment X = 0.01737662707 [debye]
Dipole Moment Y = 0.01229827844 [debye]
Dipole Moment Z = -6.098023621e-006 [debye]
Electronic Energy = -1771882.429 [kCalories]
Nuclear Repulsion Energy = 1165947.396 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -605935.0328 [kCalories]
Publication: ostlund-20150911162930
Title: Oxychlordane Authored by : ostlund
HOMO: -0.3292842 LUMO: 0.1918514 [eV]
Chemical Potential = -0.0687164 Hardness = 0.5211356
Electrophicility index = 0.00453043663584
Dipole Moment Average = 5.19333332 [debye]
Dipole Moment X = -1.069961822 [debye]
Dipole Moment Y = 5.001062189 [debye]
Dipole Moment Z = -0.9029228437 [debye]
Electronic Energy = -4464835.65 [kCalories]
Nuclear Repulsion Energy = 1900358.482 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2564477.168 [kCalories]
Publication: ostlund-20150911162934
Title: p-cresol Authored by : ostlund
HOMO: -0.2346579 LUMO: 0.2676947 [eV]
Chemical Potential = 0.0165184 Hardness = 0.5023526
Electrophicility index = 0.000271579701747
Dipole Moment Average = 1.23979488 [debye]
Dipole Moment X = 0.2873591294 [debye]
Dipole Moment Y = -1.206033198 [debye]
Dipole Moment Z = 1.475081915e-006 [debye]
Electronic Energy = -428806.5556 [kCalories]
Nuclear Repulsion Energy = 215258.0057 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -213548.55 [kCalories]
Publication: ostlund-20150911162942
Title: Pentachlorophenol Authored by : ostlund
HOMO: -0.2961961 LUMO: 0.1694319 [eV]
Chemical Potential = -0.0633821 Hardness = 0.465628
Electrophicility index = 0.00431384130723
Dipole Moment Average = 2.313879216 [debye]
Dipole Moment X = -1.054979119 [debye]
Dipole Moment Y = -2.059382452 [debye]
Dipole Moment Z = -1.112731062e-007 [debye]
Electronic Energy = -2394917.49 [kCalories]
Nuclear Repulsion Energy = 781165.071 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1613752.419 [kCalories]
Publication: ostlund-20150911162953
Title: Phenanthrene Authored by : ostlund
HOMO: -0.2220789 LUMO: 0.2019328 [eV]
Chemical Potential = -0.01007305 Hardness = 0.4240117
Electrophicility index = 0.000119650396796
Dipole Moment Average = 0.01255649911 [debye]
Dipole Moment X = -0.006273262011 [debye]
Dipole Moment Y = 0.01087712522 [debye]
Dipole Moment Z = -6.271652461e-007 [debye]
Electronic Energy = -820729.4428 [kCalories]
Nuclear Repulsion Energy = 488474.5481 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -332254.8947 [kCalories]
Publication: ostlund-20150911162955
Title: Phosgene Authored by : ostlund
HOMO: -0.4160457 LUMO: 0.2074322 [eV]
Chemical Potential = -0.10430675 Hardness = 0.6234779
Electrophicility index = 0.00872516740013
Dipole Moment Average = 0.2488514511 [debye]
Dipole Moment X = -0.2155103246 [debye]
Dipole Moment Y = 0.1244280703 [debye]
Dipole Moment Z = -5.436994959e-009 [debye]
Electronic Energy = -760631.589 [kCalories]
Nuclear Repulsion Energy = 120339.1656 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -640292.4234 [kCalories]
Publication: ostlund-20150911162958
Title: Phosphorus_pentachloride Authored by : ostlund
HOMO: -0.3843854 LUMO: 0.05395842 [eV]
Chemical Potential = -0.16521349 Hardness = 0.43834382
Electrophicility index = 0.0311348033582
Dipole Moment Average = 2.111916176e-006 [debye]
Dipole Moment X = 2.005834315e-006 [debye]
Dipole Moment Y = 1.48306038e-007 [debye]
Dipole Moment Z = 6.440682854e-007 [debye]
Electronic Energy = -2142763.321 [kCalories]
Nuclear Repulsion Energy = 505101.8628 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1637661.458 [kCalories]
Publication: ostlund-20150911163015
Title: ppDDE Authored by : ostlund
HOMO: -0.2595737 LUMO: 0.148346 [eV]
Chemical Potential = -0.05561385 Hardness = 0.4079197
Electrophicility index = 0.00379106514324
Dipole Moment Average = 0.08454649482 [debye]
Dipole Moment X = 9.741254996e-005 [debye]
Dipole Moment Y = 0.08454643869 [debye]
Dipole Moment Z = 9.627126268e-007 [debye]
Electronic Energy = -2509150.132 [kCalories]
Nuclear Repulsion Energy = 1036730.202 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1472419.929 [kCalories]
Publication: ostlund-20150911163046
Title: Prometone Authored by : ostlund
HOMO: 1.338856 LUMO: 1.356112 [eV]
Chemical Potential = 1.347484 Hardness = 0.017256
Electrophicility index = 52.611066593
Dipole Moment Average = 538.6989475 [debye]
Dipole Moment X = 502.203014 [debye]
Dipole Moment Y = 193.7147433 [debye]
Dipole Moment Z = 21.52410308 [debye]
Electronic Energy = -1037052.291 [kCalories]
Nuclear Repulsion Energy = 714350.5726 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -322701.718 [kCalories]
Publication: ostlund-20150911163048
Title: 2-Propynenitrile Authored by : ostlund
HOMO: -0.3623978 LUMO: 0.2405244 [eV]
Chemical Potential = -0.0609367 Hardness = 0.6029222
Electrophicility index = 0.00307940345113
Dipole Moment Average = 3.105563191 [debye]
Dipole Moment X = 4.539520938e-007 [debye]
Dipole Moment Y = 3.105563191 [debye]
Dipole Moment Z = 9.165475807e-007 [debye]
Electronic Energy = -152829.1632 [kCalories]
Nuclear Repulsion Energy = 48405.80764 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -104423.3556 [kCalories]
Publication: ostlund-20150911163155
Title: Rotenone Authored by : ostlund
HOMO: -0.2281872 LUMO: 0.1972638 [eV]
Chemical Potential = -0.0154617 Hardness = 0.425451
Electrophicility index = 0.000280953819465
Dipole Moment Average = 7.733598117 [debye]
Dipole Moment X = -2.690748576 [debye]
Dipole Moment Y = -7.23879746 [debye]
Dipole Moment Z = 0.4101502944 [debye]
Electronic Energy = -2512149.736 [kCalories]
Nuclear Repulsion Energy = 1686446.317 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -825703.419 [kCalories]
Publication: ostlund-20150911163314
Title: Strychnine Authored by : ostlund
HOMO: -0.2108491 LUMO: 0.2535236 [eV]
Chemical Potential = 0.02133725 Hardness = 0.4643727
Electrophicility index = 0.000490207798136
Dipole Moment Average = 2.128117232 [debye]
Dipole Moment X = 0.9518692982 [debye]
Dipole Moment Y = -1.512117096 [debye]
Dipole Moment Z = -1.155997267 [debye]
Electronic Energy = -2133254.26 [kCalories]
Nuclear Repulsion Energy = 1472448.748 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -660805.5123 [kCalories]
Publication: ostlund-20150911163317
Title: Sulfuric_Acid Authored by : ostlund
HOMO: -0.3299904 LUMO: 0.3110404 [eV]
Chemical Potential = -0.009475 Hardness = 0.6410308
Electrophicility index = 7.00244239434e-05
Dipole Moment Average = 0.4221732026 [debye]
Dipole Moment X = 0.3447024314 [debye]
Dipole Moment Y = 0.243742581 [debye]
Dipole Moment Z = 3.090293265e-005 [debye]
Electronic Energy = -610556.5424 [kCalories]
Nuclear Repulsion Energy = 178057.1712 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -432499.3712 [kCalories]
Publication: ostlund-20150911163335
Title: Tetrachloro-dibenzo-p-dioxin Authored by : ostlund
HOMO: -0.2456281 LUMO: 0.1855416 [eV]
Chemical Potential = -0.03004325 Hardness = 0.4311697
Electrophicility index = 0.00104668402089
Dipole Moment Average = 4.470606056 [debye]
Dipole Moment X = 2.312655339 [debye]
Dipole Moment Y = -3.720446078 [debye]
Dipole Moment Z = -0.8923142793 [debye]
Electronic Energy = -2639932.63 [kCalories]
Nuclear Repulsion Energy = 1123144.786 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1516787.844 [kCalories]
Publication: ostlund-20150911163339
Title: Thiourea Authored by : ostlund
HOMO: -0.181521 LUMO: 0.2961792 [eV]
Chemical Potential = 0.0573291 Hardness = 0.4777002
Electrophicility index = 0.00344005058697
Dipole Moment Average = 4.039625178 [debye]
Dipole Moment X = -3.498411936 [debye]
Dipole Moment Y = -2.019823138 [debye]
Dipole Moment Z = -8.353266841e-009 [debye]
Electronic Energy = -437155.0745 [kCalories]
Nuclear Repulsion Energy = 98093.05837 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -339062.0162 [kCalories]
Publication: ostlund-20150911163410
Title: Toxaphene Authored by : ostlund
HOMO: -0.3553731 LUMO: 0.2094741 [eV]
Chemical Potential = -0.0729495 Hardness = 0.5648472
Electrophicility index = 0.00471068064978
Dipole Moment Average = 4.705987341 [debye]
Dipole Moment X = 3.108249969 [debye]
Dipole Moment Y = -2.627371539 [debye]
Dipole Moment Z = 2.362629421 [debye]
Electronic Energy = -4445042.646 [kCalories]
Nuclear Repulsion Energy = 1925438.663 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2519603.982 [kCalories]
Publication: ostlund-20150911163441
Title: trans-Chlordane Authored by : ostlund
HOMO: -0.3393531 LUMO: 0.1836054 [eV]
Chemical Potential = -0.07787385 Hardness = 0.5229585
Electrophicility index = 0.00579810492976
Dipole Moment Average = 2.859106079 [debye]
Dipole Moment X = 1.650609147 [debye]
Dipole Moment Y = 0.6897209024 [debye]
Dipole Moment Z = -2.230305381 [debye]
Electronic Energy = -4288394.853 [kCalories]
Nuclear Repulsion Energy = 1769470.763 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2518924.09 [kCalories]
Publication: ostlund-20150911163454
Title: Tridecane Authored by : ostlund
HOMO: -0.3598251 LUMO: 0.5593772 [eV]
Chemical Potential = 0.09977605 Hardness = 0.9192023
Electrophicility index = 0.00541516277407
Dipole Moment Average = 0.0211670633 [debye]
Dipole Moment X = 0.01727192738 [debye]
Dipole Moment Y = 0.01223621983 [debye]
Dipole Moment Z = -4.194687669e-006 [debye]
Electronic Energy = -791396.0506 [kCalories]
Nuclear Repulsion Energy = 475964.5794 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -315431.4712 [kCalories]
Publication: mirek-20150728180425
Title: uuueed Authored by : Mirek
Publication: mirek-20150728180450
Title: Acenaphthylene.mol Authored by : Mirek
HOMO: -9.054916 LUMO: -1.06166 [eV]
Chemical Potential = -5.058288 Hardness = 7.993256
Electrophicility index = 1.60049155757
Dipole Moment Average = 0.2926641599 [debye]
Dipole Moment X = -0.2427646003 [debye]
Dipole Moment Y = 0.1634528807 [debye]
Dipole Moment Z = 0.0009028593388 [debye]
Electronic Energy = -197699.5159 [kCalories]
Nuclear Repulsion Energy = 162112.854 [kCalories]
Rms Gradient = 0.09415201 [kCalories/angstrom]
Total Potential Energy = -35586.66197 [kCalories]
Publication: mirek-20150728180457
Title: Acrylamide.mol Authored by : Mirek
HOMO: -9.765909 LUMO: -0.01608623 [eV]
Chemical Potential = -4.890997615 Hardness = 9.74982277
Electrophicility index = 1.22678423158
Dipole Moment Average = 3.803455087 [debye]
Dipole Moment X = 0.4767699574 [debye]
Dipole Moment Y = 3.773454784 [debye]
Dipole Moment Z = -4.402111742e-010 [debye]
Electronic Energy = -67355.58572 [kCalories]
Nuclear Repulsion Energy = 46878.04229 [kCalories]
Rms Gradient = 0.08609937 [kCalories/angstrom]
Total Potential Energy = -20477.54343 [kCalories]
Publication: mirek-20150728180510
Title: Aldrin.mol Authored by : Mirek
HOMO: -9.309903 LUMO: -0.3462745 [eV]
Chemical Potential = -4.82808875 Hardness = 8.9636285
Electrophicility index = 1.30027928856
Dipole Moment Average = 1.987064239 [debye]
Dipole Moment X = -1.435248355 [debye]
Dipole Moment Y = -9.57894805e-005 [debye]
Dipole Moment Z = 1.374222121 [debye]
Electronic Energy = -515214.3341 [kCalories]
Nuclear Repulsion Energy = 435813.412 [kCalories]
Rms Gradient = 0.09195211 [kCalories/angstrom]
Total Potential Energy = -79400.92208 [kCalories]
Publication: mirek-20150728180518
Title: Anthracene.mol Authored by : Mirek
HOMO: -8.248862 LUMO: -0.9696558 [eV]
Chemical Potential = -4.6092589 Hardness = 7.2792062
Electrophicility index = 1.45931211615
Dipole Moment Average = 0.003260478454 [debye]
Dipole Moment X = -3.779283083e-005 [debye]
Dipole Moment Y = -0.0002540697983 [debye]
Dipole Moment Z = -0.003250344595 [debye]
Electronic Energy = -248875.2947 [kCalories]
Nuclear Repulsion Energy = 207098.1532 [kCalories]
Rms Gradient = 0.07483611 [kCalories/angstrom]
Total Potential Energy = -41777.14154 [kCalories]
Publication: mirek-20150728180523
Title: carbon_dioxide.mol Authored by : Mirek
HOMO: -12.73519 LUMO: 1.035801 [eV]
Chemical Potential = -5.8496945 Hardness = 13.770991
Electrophicility index = 1.24242785952
Dipole Moment Average = 4.432676562e-014 [debye]
Dipole Moment X = 1.394639959e-014 [debye]
Dipole Moment Y = 7.304150103e-015 [debye]
Dipole Moment Z = 4.143681311e-014 [debye]
Electronic Energy = -31577.82812 [kCalories]
Nuclear Repulsion Energy = 15292.9526 [kCalories]
Rms Gradient = 0.02594552 [kCalories/angstrom]
Total Potential Energy = -16284.87552 [kCalories]
Publication: mirek-20150728180536
Title: Chlordane.mol Authored by : Mirek
HOMO: -9.556505 LUMO: -0.5826208 [eV]
Chemical Potential = -5.0695629 Hardness = 8.9738842
Electrophicility index = 1.43195897252
Dipole Moment Average = 2.10710721 [debye]
Dipole Moment X = 1.058044025 [debye]
Dipole Moment Y = -0.3013489917 [debye]
Dipole Moment Z = -1.797117809 [debye]
Electronic Energy = -543605.4137 [kCalories]
Nuclear Repulsion Energy = 455728.0478 [kCalories]
Rms Gradient = 0.09142163 [kCalories/angstrom]
Total Potential Energy = -87877.36589 [kCalories]
Publication: mirek-20150728180545
Title: Chrysene.mol Authored by : Mirek
HOMO: -8.496641 LUMO: -0.7824335 [eV]
Chemical Potential = -4.63953725 Hardness = 7.7142075
Electrophicility index = 1.39517286086
Dipole Moment Average = 0.0001436949202 [debye]
Dipole Moment X = 7.932346373e-005 [debye]
Dipole Moment Y = -0.0001197806561 [debye]
Dipole Moment Z = 2.934726995e-006 [debye]
Electronic Energy = -363147.0503 [kCalories]
Nuclear Repulsion Energy = 309728.2262 [kCalories]
Rms Gradient = 0.08771707 [kCalories/angstrom]
Total Potential Energy = -53418.82418 [kCalories]
Publication: mirek-20150728180631
Title: DDT.mol Authored by : Mirek
HOMO: -9.44221 LUMO: -0.4156129 [eV]
Chemical Potential = -4.92891145 Hardness = 9.0265971
Electrophicility index = 1.34569914957
Dipole Moment Average = 0.8818904397 [debye]
Dipole Moment X = 0.5555993949 [debye]
Dipole Moment Y = -0.5461330445 [debye]
Dipole Moment Z = 0.413253866 [debye]
Electronic Energy = -482647.8275 [kCalories]
Nuclear Repulsion Energy = 404693.6274 [kCalories]
Rms Gradient = 0.08472858 [kCalories/angstrom]
Total Potential Energy = -77954.20006 [kCalories]
Publication: mirek-20150728180636
Title: Decachlorobiphenyl.mol Authored by : Mirek
Publication: mirek-20150728180646
Title: dechlorane.mol Authored by : Mirek
HOMO: -10.50236 LUMO: -0.05391819 [eV]
Chemical Potential = -5.278139095 Hardness = 10.44844181
Electrophicility index = 1.3331534411
Dipole Moment Average = 2.93453922e-005 [debye]
Dipole Moment X = 2.071119994e-005 [debye]
Dipole Moment Y = 7.821191334e-007 [debye]
Dipole Moment Z = -2.077466077e-005 [debye]
Electronic Energy = -779141.6844 [kCalories]
Nuclear Repulsion Energy = 664224.497 [kCalories]
Rms Gradient = 0.0759553 [kCalories/angstrom]
Total Potential Energy = -114917.1874 [kCalories]
Publication: mirek-20150728180717
Title: dechlorane_plus.mol Authored by : Mirek
HOMO: -9.399877 LUMO: -0.4254927 [eV]
Chemical Potential = -4.91268485 Hardness = 8.9743843
Electrophicility index = 1.34463109828
Dipole Moment Average = 2.083351485 [debye]
Dipole Moment X = -0.223604116 [debye]
Dipole Moment Y = 0.001744846566 [debye]
Dipole Moment Z = -2.071316384 [debye]
Electronic Energy = -1162698.134 [kCalories]
Nuclear Repulsion Energy = 1021638.494 [kCalories]
Rms Gradient = 0.0977588 [kCalories/angstrom]
Total Potential Energy = -141059.6408 [kCalories]
Publication: mirek-20150728180721
Title: Dichloro-difluoro-methane.mol Authored by : Mirek
HOMO: -11.32943 LUMO: -1.01221 [eV]
Chemical Potential = -6.17082 Hardness = 10.31722
Electrophicility index = 1.84541085062
Dipole Moment Average = 0.7948391149 [debye]
Dipole Moment X = 0.6489825358 [debye]
Dipole Moment Y = -0.4589018263 [debye]
Dipole Moment Z = 2.489888957e-005 [debye]
Electronic Energy = -91498.7583 [kCalories]
Nuclear Repulsion Energy = 53835.10857 [kCalories]
Rms Gradient = 0.02509638 [kCalories/angstrom]
Total Potential Energy = -37663.64972 [kCalories]
Publication: mirek-20150728180735
Title: Dichlorobiphenyl.mol Authored by : Mirek
HOMO: -8.902388 LUMO: -0.6617578 [eV]
Chemical Potential = -4.7820729 Hardness = 8.2406302
Electrophicility index = 1.38752866382
Dipole Moment Average = 1.635333675 [debye]
Dipole Moment X = -0.8319098463 [debye]
Dipole Moment Y = 1.407921246 [debye]
Dipole Moment Z = -1.797092327e-017 [debye]
Electronic Energy = -275110.8879 [kCalories]
Nuclear Repulsion Energy = 224912.0211 [kCalories]
Rms Gradient = 0.06837648 [kCalories/angstrom]
Total Potential Energy = -50198.86674 [kCalories]
Publication: mirek-20150728180749
Title: Dichlorobiphenyl_pcb-4.mol Authored by : Mirek
HOMO: -8.902388 LUMO: -0.6617578 [eV]
Chemical Potential = -4.7820729 Hardness = 8.2406302
Electrophicility index = 1.38752866382
Dipole Moment Average = 1.635333675 [debye]
Dipole Moment X = -0.8319098463 [debye]
Dipole Moment Y = 1.407921246 [debye]
Dipole Moment Z = -1.797092327e-017 [debye]
Electronic Energy = -275110.8879 [kCalories]
Nuclear Repulsion Energy = 224912.0211 [kCalories]
Rms Gradient = 0.06837648 [kCalories/angstrom]
Total Potential Energy = -50198.86674 [kCalories]
Publication: mirek-20150728180804
Title: Dioxin.mol Authored by : Mirek
HOMO: -8.804806 LUMO: -0.7827349 [eV]
Chemical Potential = -4.79377045 Hardness = 8.0220711
Electrophicility index = 1.43231310474
Dipole Moment Average = 0.09032652294 [debye]
Dipole Moment X = -0.009298309867 [debye]
Dipole Moment Y = 0.01586583616 [debye]
Dipole Moment Z = 0.08843470712 [debye]
Electronic Energy = -425323.2225 [kCalories]
Nuclear Repulsion Energy = 348391.0329 [kCalories]
Rms Gradient = 0.08799844 [kCalories/angstrom]
Total Potential Energy = -76932.18965 [kCalories]
Publication: mirek-20150728180812
Title: Fluorene.mol Authored by : Mirek
HOMO: -8.841913 LUMO: -0.3349767 [eV]
Chemical Potential = -4.58844485 Hardness = 8.5069363
Electrophicility index = 1.23745055793
Dipole Moment Average = 0.3661170964 [debye]
Dipole Moment X = 0.3660230949 [debye]
Dipole Moment Y = 0.008275966428 [debye]
Dipole Moment Z = 0.0005750404501 [debye]
Electronic Energy = -227662.2366 [kCalories]
Nuclear Repulsion Energy = 188608.3786 [kCalories]
Rms Gradient = 0.06046538 [kCalories/angstrom]
Total Potential Energy = -39053.85801 [kCalories]
Publication: mirek-20150728180826
Title: Heptachlor.mol Authored by : Mirek
HOMO: -9.24238 LUMO: -0.3108705 [eV]
Chemical Potential = -4.77662525 Hardness = 8.9315095
Electrophicility index = 1.27728402343
Dipole Moment Average = 1.98693907 [debye]
Dipole Moment X = 0.4400402132 [debye]
Dipole Moment Y = 1.842489012 [debye]
Dipole Moment Z = 0.5996046376 [debye]
Electronic Energy = -482997.0219 [kCalories]
Nuclear Repulsion Energy = 402805.8785 [kCalories]
Rms Gradient = 0.09606707 [kCalories/angstrom]
Total Potential Energy = -80191.14342 [kCalories]
Publication: ostlund-20150911222432
Title: Alpha-Aminobutyric_acid Authored by : ostlund
HOMO: -0.3855658 LUMO: 0.1786975 [eV]
Chemical Potential = -0.10343415 Hardness = 0.5642633
Electrophicility index = 0.0094801694406
Dipole Moment Average = 3.777799649 [debye]
Dipole Moment X = 0.900404519 [debye]
Dipole Moment Y = 1.558587939 [debye]
Dipole Moment Z = -3.321422214 [debye]
Electronic Energy = -428615.3173 [kCalories]
Nuclear Repulsion Energy = 203416.4623 [kCalories]
Rms Gradient = 0.09265597 [kCalories/angstrom]
Total Potential Energy = -225198.8551 [kCalories]
Publication: ostlund-20150911233152
Title: Aspartic_acid Authored by : ostlund
HOMO: -0.3981262 LUMO: 0.1433794 [eV]
Chemical Potential = -0.1273734 Hardness = 0.5415056
Electrophicility index = 0.0149804388242
Dipole Moment Average = 5.502547309 [debye]
Dipole Moment X = 4.045051441 [debye]
Dipole Moment Y = -2.012246751 [debye]
Dipole Moment Z = 3.141090376 [debye]
Electronic Energy = -615505.4075 [kCalories]
Nuclear Repulsion Energy = 297596.2519 [kCalories]
Rms Gradient = 0.0907813 [kCalories/angstrom]
Total Potential Energy = -317909.1556 [kCalories]
Publication: ostlund-20150912102922
Title: Beta-Aminoisobutyric_acid Authored by : ostlund
HOMO: -0.4013668 LUMO: 0.1998902 [eV]
Chemical Potential = -0.1007383 Hardness = 0.601257
Electrophicility index = 0.00843915753737
Dipole Moment Average = 7.204505259 [debye]
Dipole Moment X = -0.2303865717 [debye]
Dipole Moment Y = 5.037068455 [debye]
Dipole Moment Z = -5.145848758 [debye]
Electronic Energy = -429675.9334 [kCalories]
Nuclear Repulsion Energy = 204465.7996 [kCalories]
Rms Gradient = 0.09802628 [kCalories/angstrom]
Total Potential Energy = -225210.1338 [kCalories]
Publication: ostlund-20150912102928
Title: Boron_trifluoride Authored by : ostlund
HOMO: -0.6472641 LUMO: 0.1782195 [eV]
Chemical Potential = -0.2345223 Hardness = 0.8254836
Electrophicility index = 0.0333142349511
Dipole Moment Average = 1.143356369e-005 [debye]
Dipole Moment X = -3.397140793e-006 [debye]
Dipole Moment Y = -1.089922539e-005 [debye]
Dipole Moment Z = 6.266570234e-007 [debye]
Electronic Energy = -270535.4635 [kCalories]
Nuclear Repulsion Energy = 68812.57771 [kCalories]
Rms Gradient = 0.003980681 [kCalories/angstrom]
Total Potential Energy = -201722.8858 [kCalories]
Publication: ostlund-20150912192533
Title: Chlordane Authored by : ostlund
HOMO: -0.4079042 LUMO: 0.07195455 [eV]
Chemical Potential = -0.167974825 Hardness = 0.47985875
Electrophicility index = 0.0293998409259
Dipole Moment Average = 3.446644957 [debye]
Dipole Moment X = 2.032685816 [debye]
Dipole Moment Y = 0.9414199928 [debye]
Dipole Moment Z = -2.619404175 [debye]
Electronic Energy = -4272044.169 [kCalories]
Nuclear Repulsion Energy = 1737933.363 [kCalories]
Rms Gradient = 0.0611204 [kCalories/angstrom]
Total Potential Energy = -2534110.806 [kCalories]
Publication: ostlund-20150912192545
Title: Chloromethane Authored by : ostlund
HOMO: -0.4372681 LUMO: 0.1662008 [eV]
Chemical Potential = -0.13553365 Hardness = 0.6034689
Electrophicility index = 0.015219815207
Dipole Moment Average = 2.865108683 [debye]
Dipole Moment X = 7.83405192e-006 [debye]
Dipole Moment Y = 2.865108683 [debye]
Dipole Moment Z = -2.859476477e-006 [debye]
Electronic Energy = -342702.5746 [kCalories]
Nuclear Repulsion Energy = 31025.19394 [kCalories]
Rms Gradient = 0.07875291 [kCalories/angstrom]
Total Potential Energy = -311677.3806 [kCalories]
Publication: ostlund-20150913194437
Title: dechlorane_plus Authored by : ostlund
Publication: mirek-20150924005954
Title: Hexachlorobenzene Authored by : Mirek
HOMO: -9.309542 LUMO: -0.8318658 [eV]
Chemical Potential = -5.0707039 Hardness = 8.4776762
Electrophicility index = 1.51645553775
Dipole Moment Average = 1.37606754e-012 [debye]
Dipole Moment X = 5.807160308e-013 [debye]
Dipole Moment Y = 1.247529857e-012 [debye]
Dipole Moment Z = 1.486162849e-016 [debye]
Electronic Energy = -258126.1618 [kCalories]
Nuclear Repulsion Energy = 197916.1292 [kCalories]
Rms Gradient = 0.01800233 [kCalories/angstrom]
Total Potential Energy = -60210.03261 [kCalories]
Publication: ostlund-20150908160231
Title: Benzene Authored by : ostlund
HOMO: -0.2808633 LUMO: 0.2701466 [eV]
Chemical Potential = -0.00535835 Hardness = 0.5510099
Electrophicility index = 2.60539009576e-05
Dipole Moment Average = 3.074348997e-006 [debye]
Dipole Moment X = -2.030547618e-006 [debye]
Dipole Moment Y = -1.72468315e-006 [debye]
Dipole Moment Z = -1.534264046e-006 [debye]
Electronic Energy = -270806.546 [kCalories]
Nuclear Repulsion Energy = 127803.0842 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -143003.4618 [kCalories]
Publication: ostlund-20150908160238
Title: Benzoic_acid Authored by : ostlund
HOMO: -0.2910656 LUMO: 0.2047327 [eV]
Chemical Potential = -0.04316645 Hardness = 0.4957983
Electrophicility index = 0.00187913351619
Dipole Moment Average = 3.976912098 [debye]
Dipole Moment X = 2.357453076 [debye]
Dipole Moment Y = 3.202849485 [debye]
Dipole Moment Z = -3.397956777e-008 [debye]
Electronic Energy = -512882.0756 [kCalories]
Nuclear Repulsion Energy = 253745.1949 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -259136.8807 [kCalories]
Publication: ostlund-20150908160244
Title: Benzoquinone Authored by : ostlund
HOMO: -0.3001051 LUMO: 0.1400996 [eV]
Chemical Potential = -0.08000275 Hardness = 0.4402047
Electrophicility index = 0.00726984515109
Dipole Moment Average = 3.407712922e-005 [debye]
Dipole Moment X = 1.415790399e-005 [debye]
Dipole Moment Y = -3.09803004e-005 [debye]
Dipole Moment Z = -1.012658726e-006 [debye]
Electronic Energy = -437248.1482 [kCalories]
Nuclear Repulsion Energy = 202340.4425 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -234907.7057 [kCalories]
Publication: ostlund-20150908160254
Title: Beta-Aminoisobutyric_acid Authored by : ostlund
HOMO: -0.3192079 LUMO: 0.3229046 [eV]
Chemical Potential = 0.00184835 Hardness = 0.6421125
Electrophicility index = 2.66027971929e-06
Dipole Moment Average = 4.507412594 [debye]
Dipole Moment X = 0.7670882979 [debye]
Dipole Moment Y = 1.209953172 [debye]
Dipole Moment Z = -4.273681921 [debye]
Electronic Energy = -424382.2345 [kCalories]
Nuclear Repulsion Energy = 200829.5547 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -223552.6799 [kCalories]
Publication: ostlund-20150908160258
Title: Boron_trifluoride Authored by : ostlund
HOMO: -0.4783511 LUMO: 0.3395211 [eV]
Chemical Potential = -0.069415 Hardness = 0.8178722
Electrophicility index = 0.00294571830721
Dipole Moment Average = 1.652989278e-006 [debye]
Dipole Moment X = 1.380691359e-006 [debye]
Dipole Moment Y = -4.252622625e-007 [debye]
Dipole Moment Z = 8.032539645e-007 [debye]
Electronic Energy = -269524.5179 [kCalories]
Nuclear Repulsion Energy = 69561.17836 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -199963.3396 [kCalories]
Publication: ostlund-20150908160314
Title: Camphor Authored by : ostlund
HOMO: -0.29792 LUMO: 0.3014326 [eV]
Chemical Potential = 0.0017563 Hardness = 0.5993526
Electrophicility index = 2.57326796447e-06
Dipole Moment Average = 2.010157211 [debye]
Dipole Moment X = -0.0005483142512 [debye]
Dipole Moment Y = -1.506010431 [debye]
Dipole Moment Z = 1.331414396 [debye]
Electronic Energy = -717789.9821 [kCalories]
Nuclear Repulsion Energy = 430844.534 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -286945.4481 [kCalories]
Publication: ostlund-20150908160415
Title: carbon_dioxide Authored by : ostlund
HOMO: -0.3892672 LUMO: 0.3154809 [eV]
Chemical Potential = -0.03689315 Hardness = 0.7047481
Electrophicility index = 0.00096566739018
Dipole Moment Average = 0.0001180484803 [debye]
Dipole Moment X = 8.629330545e-007 [debye]
Dipole Moment Y = -0.0001180451094 [debye]
Dipole Moment Z = -2.262695023e-007 [debye]
Electronic Energy = -152132.6635 [kCalories]
Nuclear Repulsion Energy = 36000.63458 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -116132.029 [kCalories]
Publication: ostlund-20150908160523
Title: Chloromethane Authored by : ostlund
HOMO: -0.3826563 LUMO: 0.3850654 [eV]
Chemical Potential = 0.00120455 Hardness = 0.7677217
Electrophicility index = 9.44965280062e-07
Dipole Moment Average = 2.223909378 [debye]
Dipole Moment X = 8.162034968e-006 [debye]
Dipole Moment Y = 2.223909378 [debye]
Dipole Moment Z = -4.656951104e-006 [debye]
Electronic Energy = -342175.4317 [kCalories]
Nuclear Repulsion Energy = 32360.21307 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -309815.2186 [kCalories]
Publication: ostlund-20150908160549
Title: Chrysene Authored by : ostlund
HOMO: -0.2073926 LUMO: 0.1851509 [eV]
Chemical Potential = -0.01112085 Hardness = 0.3925435
Electrophicility index = 0.000157528152577
Dipole Moment Average = 0.0002494255153 [debye]
Dipole Moment X = 0.0001683242472 [debye]
Dipole Moment Y = -0.0001794480773 [debye]
Dipole Moment Z = -4.096856161e-005 [debye]
Electronic Energy = -1143877.79 [kCalories]
Nuclear Repulsion Energy = 716998.5164 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -426879.2738 [kCalories]
Publication: ostlund-20150908160602
Title: Coumarin Authored by : ostlund
HOMO: -0.2390527 LUMO: 0.1810794 [eV]
Chemical Potential = -0.02898665 Hardness = 0.4201321
Electrophicility index = 0.000999954393181
Dipole Moment Average = 3.705337129 [debye]
Dipole Moment X = -2.301055754 [debye]
Dipole Moment Y = -2.884446581 [debye]
Dipole Moment Z = 0.3385757995 [debye]
Electronic Energy = -653829.4269 [kCalories]
Nuclear Repulsion Energy = 347737.5823 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -306091.8446 [kCalories]
Publication: ostlund-20150908160606
Title: Cyanogen Authored by : ostlund
HOMO: -0.4302887 LUMO: 0.1953524 [eV]
Chemical Potential = -0.11746815 Hardness = 0.6256411
Electrophicility index = 0.0110277012367
Dipole Moment Average = 4.48728409e-007 [debye]
Dipole Moment X = -1.621718593e-007 [debye]
Dipole Moment Y = 1.451179748e-007 [debye]
Dipole Moment Z = -3.924261032e-007 [debye]
Electronic Energy = -162431.3974 [kCalories]
Nuclear Repulsion Energy = 48087.50387 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -114343.8935 [kCalories]
Publication: ostlund-20150908160613
Title: Cyclohexane Authored by : ostlund
HOMO: -0.3827821 LUMO: 0.5616814 [eV]
Chemical Potential = 0.08944965 Hardness = 0.9444635
Electrophicility index = 0.00423586506261
Dipole Moment Average = 0.0001505079357 [debye]
Dipole Moment X = -4.375489969e-005 [debye]
Dipole Moment Y = -0.0001183880174 [debye]
Dipole Moment Z = -8.19903946e-005 [debye]
Electronic Energy = -306307.637 [kCalories]
Nuclear Repulsion Energy = 161054.0411 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -145253.5959 [kCalories]
Publication: ostlund-20150908160619
Title: Cyclopropane_carboxylic_acid Authored by : ostlund
HOMO: -0.3311511 LUMO: 0.3043782 [eV]
Chemical Potential = -0.01338645 Hardness = 0.6355293
Electrophicility index = 0.000140982519297
Dipole Moment Average = 3.770602102 [debye]
Dipole Moment X = 0.7125716876 [debye]
Dipole Moment Y = 3.297020445 [debye]
Dipole Moment Z = 1.685033528 [debye]
Electronic Energy = -334397.0526 [kCalories]
Nuclear Repulsion Energy = 145686.1924 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -188710.8602 [kCalories]
Publication: ostlund-20150911161840
Title: dechlorane Authored by : ostlund
HOMO: -0.4042845 LUMO: 0.2043089 [eV]
Chemical Potential = -0.0999878 Hardness = 0.6085934
Electrophicility index = 0.0082136613286
Dipole Moment Average = 6.105044767e-005 [debye]
Dipole Moment X = 5.615887505e-005 [debye]
Dipole Moment Y = -8.657428566e-006 [debye]
Dipole Moment Z = -2.232457938e-005 [debye]
Electronic Energy = -6648514.214 [kCalories]
Nuclear Repulsion Energy = 2990796.265 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -3657717.949 [kCalories]
Publication: ostlund-20150911162015
Title: dechlorane_plus Authored by : ostlund
HOMO: -0.3262737 LUMO: 0.1946753 [eV]
Chemical Potential = -0.0657992 Hardness = 0.520949
Electrophicility index = 0.00415543049381
Dipole Moment Average = 1.531142144 [debye]
Dipole Moment X = -0.123946979 [debye]
Dipole Moment Y = 0.0002734665415 [debye]
Dipole Moment Z = -1.526117078 [debye]
Electronic Energy = -7582986.478 [kCalories]
Nuclear Repulsion Energy = 3733106.433 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -3849880.045 [kCalories]
Publication: ostlund-20150911162025
Title: Dicamba Authored by : ostlund
HOMO: -0.2847858 LUMO: 0.1785151 [eV]
Chemical Potential = -0.05313535 Hardness = 0.4633009
Electrophicility index = 0.00304701050616
Dipole Moment Average = 5.085981324 [debye]
Dipole Moment X = 2.204851103 [debye]
Dipole Moment Y = 4.58321259 [debye]
Dipole Moment Z = 2.274868689e-006 [debye]
Electronic Energy = -1527050.591 [kCalories]
Nuclear Repulsion Energy = 627609.6117 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -899440.9788 [kCalories]
Publication: ostlund-20150911162035
Title: Dichlorobiphenyl Authored by : ostlund
HOMO: -0.2510173 LUMO: 0.1843963 [eV]
Chemical Potential = -0.0333105 Hardness = 0.4354136
Electrophicility index = 0.00127417863182
Dipole Moment Average = 3.944746406 [debye]
Dipole Moment X = -2.00383788 [debye]
Dipole Moment Y = 3.397890221 [debye]
Dipole Moment Z = -2.071082917e-006 [debye]
Electronic Energy = -1498755.76 [kCalories]
Nuclear Repulsion Energy = 643731.6496 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -855024.1106 [kCalories]
Publication: ostlund-20150911162038
Title: Dichloro-difluoro-methane Authored by : ostlund
HOMO: -0.4135013 LUMO: 0.2467235 [eV]
Chemical Potential = -0.0833889 Hardness = 0.6602248
Electrophicility index = 0.00526616740481
Dipole Moment Average = 1.163789675 [debye]
Dipole Moment X = -0.9502290697 [debye]
Dipole Moment Y = 0.6719160062 [debye]
Dipole Moment Z = 6.188227931e-005 [debye]
Electronic Energy = -904522.8902 [kCalories]
Nuclear Repulsion Energy = 187511.1149 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -717011.7753 [kCalories]
Publication: ostlund-20150911162142
Title: Dieldrin Authored by : ostlund
HOMO: -0.3197717 LUMO: 0.1968017 [eV]
Chemical Potential = -0.061485 Hardness = 0.5165734
Electrophicility index = 0.00365911719903
Dipole Moment Average = 2.887012285 [debye]
Dipole Moment X = -2.386156156 [debye]
Dipole Moment Y = -1.277318061 [debye]
Dipole Moment Z = -1.004767289 [debye]
Electronic Energy = -3683995.23 [kCalories]
Nuclear Repulsion Energy = 1641581.349 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2042413.881 [kCalories]
Publication: ostlund-20150911162154
Title: Dinitrophenol Authored by : ostlund
HOMO: -0.1067827 LUMO: 0.05435736 [eV]
Chemical Potential = -0.02621267 Hardness = 0.16114006
Electrophicility index = 0.00213200885158
Dipole Moment Average = 10.53102116 [debye]
Dipole Moment X = 1.88033373 [debye]
Dipole Moment Y = 10.28496542 [debye]
Dipole Moment Z = 1.259459489 [debye]
Electronic Energy = -937722.8285 [kCalories]
Nuclear Repulsion Energy = 495865.7542 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -441857.0743 [kCalories]
Publication: ostlund-20150911162210
Title: Dioxin Authored by : ostlund
HOMO: -0.2447859 LUMO: 0.1863209 [eV]
Chemical Potential = -0.0292325 Hardness = 0.4311068
Electrophicility index = 0.00099109902262
Dipole Moment Average = 0.1760796211 [debye]
Dipole Moment X = 0.01784039701 [debye]
Dipole Moment Y = -0.02877526467 [debye]
Dipole Moment Z = -0.1727939158 [debye]
Electronic Energy = -2568973.704 [kCalories]
Nuclear Repulsion Energy = 1052177.387 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1516796.317 [kCalories]
Publication: ostlund-20150911162223
Title: Diuron Authored by : ostlund
HOMO: -0.2542622 LUMO: 0.231164 [eV]
Chemical Potential = -0.0115491 Hardness = 0.4854262
Electrophicility index = 0.000137386188477
Dipole Moment Average = 5.473067819 [debye]
Dipole Moment X = -0.1896205814 [debye]
Dipole Moment Y = -5.469421306 [debye]
Dipole Moment Z = -0.06281694809 [debye]
Electronic Energy = -1557653.429 [kCalories]
Nuclear Repulsion Energy = 658484.2603 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -899169.169 [kCalories]
Publication: ostlund-20150911162255
Title: Endrin Authored by : ostlund
HOMO: -0.3144422 LUMO: 0.2063178 [eV]
Chemical Potential = -0.0540622 Hardness = 0.52076
Electrophicility index = 0.00280620772413
Dipole Moment Average = 3.69108021 [debye]
Dipole Moment X = 3.283099315 [debye]
Dipole Moment Y = 0.3339646955 [debye]
Dipole Moment Z = 1.653420573 [debye]
Electronic Energy = -3687260.033 [kCalories]
Nuclear Repulsion Energy = 1644875.685 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2042384.349 [kCalories]
Publication: ostlund-20150911162258
Title: Ethanoic_acid Authored by : ostlund
HOMO: -0.3392457 LUMO: 0.3117565 [eV]
Chemical Potential = -0.0137446 Hardness = 0.6510022
Electrophicility index = 0.000145094770156
Dipole Moment Average = 3.567328573 [debye]
Dipole Moment X = 3.566466043 [debye]
Dipole Moment Y = -0.07844174206 [debye]
Dipole Moment Z = 4.203283672e-006 [debye]
Electronic Energy = -216926.6454 [kCalories]
Nuclear Repulsion Energy = 75868.14698 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -141058.4984 [kCalories]
Publication: ostlund-20150911162310
Title: Fluorene Authored by : ostlund
HOMO: -0.2253462 LUMO: 0.2158801 [eV]
Chemical Potential = -0.00473305 Hardness = 0.4412263
Electrophicility index = 2.53857967017e-05
Dipole Moment Average = 0.390957182 [debye]
Dipole Moment X = 0.3908453622 [debye]
Dipole Moment Y = 0.009348028473 [debye]
Dipole Moment Z = 0.0001880065891 [debye]
Electronic Energy = -746263.1157 [kCalories]
Nuclear Repulsion Energy = 437472.7558 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -308790.3599 [kCalories]
Publication: ostlund-20150911162312
Title: Formic_acid Authored by : ostlund
HOMO: -0.3521966 LUMO: 0.3077129 [eV]
Chemical Potential = -0.02224185 Hardness = 0.6599095
Electrophicility index = 0.000374824041344
Dipole Moment Average = 3.245767279 [debye]
Dipole Moment X = -1.293680472 [debye]
Dipole Moment Y = 2.976809713 [debye]
Dipole Moment Z = -8.608152127e-008 [debye]
Electronic Energy = -161159.417 [kCalories]
Nuclear Repulsion Energy = 44317.95264 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -116841.4643 [kCalories]
Publication: ostlund-20150911162336
Title: Heptachlor Authored by : ostlund
HOMO: -0.3210767 LUMO: 0.2000515 [eV]
Chemical Potential = -0.0605126 Hardness = 0.5211282
Electrophicility index = 0.00351331472636
Dipole Moment Average = 4.657008547 [debye]
Dipole Moment X = 0.4550945969 [debye]
Dipole Moment Y = 4.617930647 [debye]
Dipole Moment Z = 0.3941244135 [debye]
Electronic Energy = -3786616.064 [kCalories]
Nuclear Repulsion Energy = 1553343.882 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2233272.182 [kCalories]
Publication: ostlund-20150911162432
Title: Heptachlor_epoxide Authored by : ostlund
HOMO: 0.484355 LUMO: 0.5512475 [eV]
Chemical Potential = 0.51780125 Hardness = 0.0668925
Electrophicility index = 2.00409712973
Dipole Moment Average = 367.6755974 [debye]
Dipole Moment X = 195.5843714 [debye]
Dipole Moment Y = 308.5415514 [debye]
Dipole Moment Z = 41.64384265 [debye]
Electronic Energy = -3890137.234 [kCalories]
Nuclear Repulsion Energy = 1677589.621 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2212547.613 [kCalories]
Publication: ostlund-20150911162440
Title: Hexachlorocyclopentadiene Authored by : ostlund
HOMO: -0.3025541 LUMO: 0.1086123 [eV]
Chemical Potential = -0.0969709 Hardness = 0.4111664
Electrophicility index = 0.0114349755316
Dipole Moment Average = 0.8647384275 [debye]
Dipole Moment X = 0.6654840047 [debye]
Dipole Moment Y = 0.5521806886 [debye]
Dipole Moment Z = 0.0002731933856 [debye]
Electronic Energy = -2634664.287 [kCalories]
Nuclear Repulsion Energy = 805864.9403 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1828799.347 [kCalories]
Publication: ostlund-20150911162450
Title: Isodrin Authored by : ostlund
HOMO: -0.2347434 LUMO: 0.2671398 [eV]
Chemical Potential = 0.0161982 Hardness = 0.5018832
Electrophicility index = 0.000261397156988
Dipole Moment Average = 2.161170901 [debye]
Dipole Moment X = 0.8742993376 [debye]
Dipole Moment Y = -1.671171366 [debye]
Dipole Moment Z = -1.055199791 [debye]
Electronic Energy = -748550.879 [kCalories]
Nuclear Repulsion Energy = 428300.1073 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -320250.7717 [kCalories]
Publication: ostlund-20150911162458
Title: Juglone Authored by : ostlund
HOMO: -0.2497971 LUMO: 0.1381285 [eV]
Chemical Potential = -0.0558343 Hardness = 0.3879256
Electrophicility index = 0.00401812751787
Dipole Moment Average = 0.6615207395 [debye]
Dipole Moment X = -0.004153080384 [debye]
Dipole Moment Y = 0.6615077027 [debye]
Dipole Moment Z = -1.056007727e-007 [debye]
Electronic Energy = -835840.5923 [kCalories]
Nuclear Repulsion Energy = 459954.4866 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -375886.1057 [kCalories]
Publication: ostlund-20150911162538
Title: Kepone Authored by : ostlund
HOMO: -0.377188 LUMO: 0.1745015 [eV]
Chemical Potential = -0.10134325 Hardness = 0.5516895
Electrophicility index = 0.00930818360741
Dipole Moment Average = 0.9676235278 [debye]
Dipole Moment X = -0.6785616835 [debye]
Dipole Moment Y = 0.0001338079502 [debye]
Dipole Moment Z = -0.6898183206 [debye]
Electronic Energy = -5623498.274 [kCalories]
Nuclear Repulsion Energy = 2489957.956 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -3133540.318 [kCalories]
Publication: ostlund-20150911162551
Title: Lauric_acid Authored by : ostlund
HOMO: -0.3304294 LUMO: 0.3173771 [eV]
Chemical Potential = -0.00652615 Hardness = 0.6478065
Electrophicility index = 3.28729596126e-05
Dipole Moment Average = 3.576469271 [debye]
Dipole Moment X = 3.55560157 [debye]
Dipole Moment Y = 0.3857848073 [debye]
Dipole Moment Z = -8.720987843e-006 [debye]
Electronic Energy = -906436.7051 [kCalories]
Nuclear Repulsion Energy = 523292.1076 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -383144.5975 [kCalories]
Publication: ostlund-20150911162602
Title: Lindane Authored by : ostlund
HOMO: -0.3829237 LUMO: 0.2385226 [eV]
Chemical Potential = -0.07220055 Hardness = 0.6214463
Electrophicility index = 0.00419418332711
Dipole Moment Average = 2.836266394 [debye]
Dipole Moment X = -1.637513438 [debye]
Dipole Moment Y = 2.315805863 [debye]
Dipole Moment Z = -2.563205665e-006 [debye]
Electronic Energy = -2829550.527 [kCalories]
Nuclear Repulsion Energy = 974995.3591 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1854555.168 [kCalories]
Publication: ostlund-20150911162607
Title: m-Cresol Authored by : ostlund
HOMO: -0.2424517 LUMO: 0.2654725 [eV]
Chemical Potential = 0.0115104 Hardness = 0.5079242
Electrophicility index = 0.000130422323016
Dipole Moment Average = 1.022746955 [debye]
Dipole Moment X = 0.9867140586 [debye]
Dipole Moment Y = -0.2690849324 [debye]
Dipole Moment Z = 2.190752871e-006 [debye]
Electronic Energy = -429385.1142 [kCalories]
Nuclear Repulsion Energy = 215836.2289 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -213548.8853 [kCalories]
Publication: ostlund-20150911162619
Title: Mecoprop Authored by : ostlund
HOMO: -0.2515723 LUMO: 0.2440761 [eV]
Chemical Potential = -0.0037481 Hardness = 0.4956484
Electrophicility index = 1.41715918078e-05
Dipole Moment Average = 4.381414824 [debye]
Dipole Moment X = 1.887010033 [debye]
Dipole Moment Y = 2.789494198 [debye]
Dipole Moment Z = 2.802625754 [debye]
Electronic Energy = -1272294.114 [kCalories]
Nuclear Repulsion Energy = 609312.03 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -662982.0844 [kCalories]
Publication: ostlund-20150911162656
Title: Methoxychlor Authored by : ostlund
HOMO: -0.2430104 LUMO: 0.2452128 [eV]
Chemical Potential = 0.0011012 Hardness = 0.4882232
Electrophicility index = 1.24189247869e-06
Dipole Moment Average = 4.019274649 [debye]
Dipole Moment X = 2.745027714 [debye]
Dipole Moment Y = -0.3154545143 [debye]
Dipole Moment Z = 2.918883349 [debye]
Electronic Energy = -2654414.721 [kCalories]
Nuclear Repulsion Energy = 1324977.887 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1329436.834 [kCalories]
Publication: ostlund-20150911162743
Title: Mirex Authored by : ostlund
HOMO: -0.40436 LUMO: 0.2040919 [eV]
Chemical Potential = -0.10013405 Hardness = 0.6084519
Electrophicility index = 0.00823962253171
Dipole Moment Average = 3.468331039e-005 [debye]
Dipole Moment X = -2.134051857e-005 [debye]
Dipole Moment Y = -1.161461838e-005 [debye]
Dipole Moment Z = 2.47510591e-005 [debye]
Electronic Energy = -6648424.218 [kCalories]
Nuclear Repulsion Energy = 2990706.118 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -3657718.1 [kCalories]
Publication: ostlund-20150911162746
Title: Nitric_Acid Authored by : ostlund
HOMO: -0.2899306 LUMO: 0.1371664 [eV]
Chemical Potential = -0.0763821 Hardness = 0.427097
Electrophicility index = 0.00683009386674
Dipole Moment Average = 2.630211528 [debye]
Dipole Moment X = 0.9213090275 [debye]
Dipole Moment Y = -2.463575117 [debye]
Dipole Moment Z = -3.792576632e-007 [debye]
Electronic Energy = -245074.0934 [kCalories]
Nuclear Repulsion Energy = 72123.29395 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -172950.7995 [kCalories]
Publication: ostlund-20150911162748
Title: Nitrogen_dioxide Authored by : ostlund
HOMO: -0.8235847 LUMO: -0.3787441 [eV]
Chemical Potential = -0.6011644 Hardness = 0.4448406
Electrophicility index = 0.406211388784
Dipole Moment Average = 131.7933183 [debye]
Dipole Moment X = -122.2464727 [debye]
Dipole Moment Y = 49.2471182 [debye]
Dipole Moment Z = -9.619703117e-007 [debye]
Electronic Energy = -166596.232 [kCalories]
Nuclear Repulsion Energy = 40541.83659 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -126054.3954 [kCalories]
Publication: ostlund-20150911162753
Title: Nitrophenol Authored by : ostlund
HOMO: -0.2474359 LUMO: 0.1179569 [eV]
Chemical Potential = -0.0647395 Hardness = 0.3653928
Electrophicility index = 0.0057352017613
Dipole Moment Average = 4.660621288 [debye]
Dipole Moment X = -3.665644017 [debye]
Dipole Moment Y = -2.878271136 [debye]
Dipole Moment Z = -2.384294238e-006 [debye]
Electronic Energy = -621529.0772 [kCalories]
Nuclear Repulsion Energy = 306289.8845 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -315239.1928 [kCalories]
Publication: ostlund-20150912112707
Title: Camphor Authored by : ostlund
HOMO: -0.3694907 LUMO: 0.1687568 [eV]
Chemical Potential = -0.10036695 Hardness = 0.5382475
Electrophicility index = 0.00935770686562
Dipole Moment Average = 3.288571318 [debye]
Dipole Moment X = 0.08236457191 [debye]
Dipole Moment Y = -2.454961083 [debye]
Dipole Moment Z = 2.186568882 [debye]
Electronic Energy = -720480.0836 [kCalories]
Nuclear Repulsion Energy = 431632.0678 [kCalories]
Rms Gradient = 0.08780511 [kCalories/angstrom]
Total Potential Energy = -288848.0158 [kCalories]
Publication: mirek-20150624111049
Title: test WB + AA Authored by : ms
Publication: mirek-20150624120942
Title: 2 AAs Authored by : ms
Publication: jbloom-20150625155625
Title: Benzene Authored by : Jacob Bloom
HOMO: -0.2826745 LUMO: 0.2707508 [eV]
Chemical Potential = -0.00596185 Hardness = 0.5534253
Electrophicility index = 3.21124236844e-05
Dipole Moment Average = 9.170723479e-005 [debye]
Dipole Moment X = 9.126597038e-005 [debye]
Dipole Moment Y = 8.222748321e-006 [debye]
Dipole Moment Z = 3.622978532e-006 [debye]
Electronic Energy = -271359.1122 [kCalories]
Nuclear Repulsion Energy = 128355.1098 [kCalories]
Rms Gradient = 0.08896377 [kCalories/angstrom]
Total Potential Energy = -143004.0023 [kCalories]
Publication: mirek-20150626132955
Title: SO2__ Authored by : ms
HOMO: -9.628442 LUMO: 0.551973 [eV]
Chemical Potential = -4.5382345 Hardness = 10.180415
Electrophicility index = 1.0115291163
Dipole Moment Average = 1.775492426 [debye]
Dipole Moment X = 1.449681522 [debye]
Dipole Moment Y = 1.025083821 [debye]
Dipole Moment Z = -3.138362778e-017 [debye]
Electronic Energy = -7475.735568 [kCalories]
Nuclear Repulsion Energy = 2470.713286 [kCalories]
Rms Gradient = 0.027392 [kCalories/angstrom]
Total Potential Energy = -5005.022283 [kCalories]
Publication: ostlund-20150913080837
Title: Decachlorobiphenyl Authored by : ostlund
HOMO: -0.3844395 LUMO: 0.01303301 [eV]
Chemical Potential = -0.185703245 Hardness = 0.39747251
Electrophicility index = 0.0433812330864
Dipole Moment Average = 0.001219527156 [debye]
Dipole Moment X = 0.001149366617 [debye]
Dipole Moment Y = 0.0004075972679 [debye]
Dipole Moment Z = 8.205552489e-006 [debye]
Electronic Energy = -5273125.288 [kCalories]
Nuclear Repulsion Energy = 2120215.699 [kCalories]
Rms Gradient = 0.07664093 [kCalories/angstrom]
Total Potential Energy = -3152909.59 [kCalories]
Publication: jbloom-20150518121005
Title: graphene Authored by : First Last
Publication: jbloom-20150518122015
Title: Benzene Authored by : Jacob Bloom
HOMO: -0.2826745 LUMO: 0.2707508 [eV]
Chemical Potential = -0.00596185 Hardness = 0.5534253
Electrophicility index = 3.21124236844e-05
Dipole Moment Average = 9.170723479e-005 [debye]
Dipole Moment X = 9.126597038e-005 [debye]
Dipole Moment Y = 8.222748321e-006 [debye]
Dipole Moment Z = 3.622978532e-006 [debye]
Electronic Energy = -271359.1122 [kCalories]
Nuclear Repulsion Energy = 128355.1098 [kCalories]
Rms Gradient = 0.08896377 [kCalories/angstrom]
Total Potential Energy = -143004.0023 [kCalories]
Publication: pdobosh-20150611101726
Title: HC watergeoopt Authored by : Dobosh
HOMO: -0.4772326 LUMO: 0.2610478 [eV]
Chemical Potential = -0.1080924 Hardness = 0.7382804
Electrophicility index = 0.00791296026399
Dipole Moment Average = 2.387478531 [debye]
Dipole Moment X = 1.949358054 [debye]
Dipole Moment Y = 1.378425521 [debye]
Dipole Moment Z = -4.504525707e-006 [debye]
Electronic Energy = -53139.44806 [kCalories]
Nuclear Repulsion Energy = 5708.538928 [kCalories]
Rms Gradient = 0.0541498 [kCalories/angstrom]
Total Potential Energy = -47430.90914 [kCalories]
Publication: pdobosh-20150611101859
Title: HC methyl radical uhf Authored by : Dobosh
Dipole Moment Average = 0.595894212 [debye]
Dipole Moment X = 6.810342072e-006 [debye]
Dipole Moment Y = -0.5958942119 [debye]
Dipole Moment Z = 4.322253444e-006 [debye]
Electronic Energy = -30860.59635 [kCalories]
Nuclear Repulsion Energy = 6043.291934 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -24817.30441 [kCalories]
Publication: pdobosh-20150611102108
Title: HC formaldehyde CI Authored by : Dobosh
HOMO: -0.4329127 LUMO: 0.1474464 [eV]
Chemical Potential = -0.14273315 Hardness = 0.5803591
Electrophicility index = 0.017551850319
Dipole Moment Average = 2.658508265 [debye]
Dipole Moment X = 8.078925364e-007 [debye]
Dipole Moment Y = -2.658508265 [debye]
Dipole Moment Z = -4.223830135e-006 [debye]
Electronic Energy = -90759.3502 [kCalories]
Nuclear Repulsion Energy = 19711.5809 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -71070.75186 [kCalories]
Publication: pdobosh-20150611102206
Title: HC formaldehyde vibrational spectrum Authored by : Dobosh
HOMO: -0.4329362 LUMO: 0.1474578 [eV]
Chemical Potential = -0.1427392 Hardness = 0.580394
Electrophicility index = 0.017552282774
Dipole Moment Average = 2.658196655 [debye]
Dipole Moment X = 8.657885445e-007 [debye]
Dipole Moment Y = -2.658196655 [debye]
Dipole Moment Z = -2.163173163e-005 [debye]
Electronic Energy = -90759.3502 [kCalories]
Nuclear Repulsion Energy = 19711.5809 [kCalories]
Rms Gradient = 0.01285414 [kCalories/angstrom]
Total Potential Energy = -71070.75493 [kCalories]
Publication: ostlund-20150911225449
Title: Amidox Authored by : ostlund
HOMO: -0.3493542 LUMO: 0.1002886 [eV]
Chemical Potential = -0.1245328 Hardness = 0.4496428
Electrophicility index = 0.01724526477
Dipole Moment Average = 6.910258511 [debye]
Dipole Moment X = 5.131973519 [debye]
Dipole Moment Y = -4.627582575 [debye]
Dipole Moment Z = 3.729101363e-005 [debye]
Electronic Energy = -1487609.836 [kCalories]
Nuclear Repulsion Energy = 582345.6192 [kCalories]
Rms Gradient = 0.08362727 [kCalories/angstrom]
Total Potential Energy = -905264.2172 [kCalories]
Publication: ostlund-20150911231017
Title: Anthracene Authored by : ostlund
HOMO: -0.2632188 LUMO: 0.06641 [eV]
Chemical Potential = -0.0984044 Hardness = 0.3296288
Electrophicility index = 0.0146883796855
Dipole Moment Average = 0.003467010531 [debye]
Dipole Moment X = 2.542115744e-005 [debye]
Dipole Moment Y = -0.0006400698197 [debye]
Dipole Moment Z = -0.003407319534 [debye]
Electronic Energy = -818384.6541 [kCalories]
Nuclear Repulsion Energy = 483919.8891 [kCalories]
Rms Gradient = 0.05995424 [kCalories/angstrom]
Total Potential Energy = -334464.7649 [kCalories]
Publication: jbloom-20150612155225
Title: Benzene Authored by : Jacob Bloom
HOMO: -0.2826745 LUMO: 0.2707508 [eV]
Chemical Potential = -0.00596185 Hardness = 0.5534253
Electrophicility index = 3.21124236844e-05
Dipole Moment Average = 9.170723479e-005 [debye]
Dipole Moment X = 9.126597038e-005 [debye]
Dipole Moment Y = 8.222748321e-006 [debye]
Dipole Moment Z = 3.622978532e-006 [debye]
Electronic Energy = -271359.1122 [kCalories]
Nuclear Repulsion Energy = 128355.1098 [kCalories]
Rms Gradient = 0.08896377 [kCalories/angstrom]
Total Potential Energy = -143004.0023 [kCalories]
Publication: mirek-20150620164021
Title: acetic.hin___serial Authored by : Mirek
HOMO: -11.15122 LUMO: 1.051919 [eV]
Chemical Potential = -5.0496505 Hardness = 12.203139
Electrophicility index = 1.04477094673
Dipole Moment Average = 3.8567225 [debye]
Dipole Moment X = -3.84748062 [debye]
Dipole Moment Y = 0.2668357633 [debye]
Dipole Moment Z = -4.875106004e-006 [debye]
Electronic Energy = -56618.6645 [kCalories]
Nuclear Repulsion Energy = 36183.39012 [kCalories]
Rms Gradient = 0.09576928 [kCalories/angstrom]
Total Potential Energy = -20435.27438 [kCalories]
Publication: mirek-20150620164029
Title: ammonia_base.hin___serial Authored by : Mirek
HOMO: -9.696116 LUMO: 3.334338 [eV]
Chemical Potential = -3.180889 Hardness = 13.030454
Electrophicility index = 0.388246442922
Dipole Moment Average = 1.551207928 [debye]
Dipole Moment X = 0.7312513837 [debye]
Dipole Moment Y = 0.5170749647 [debye]
Dipole Moment Z = 1.2665508 [debye]
Electronic Energy = -9069.599066 [kCalories]
Nuclear Repulsion Energy = 4258.122059 [kCalories]
Rms Gradient = 0.007382375 [kCalories/angstrom]
Total Potential Energy = -4811.477007 [kCalories]
Publication: jbloom-20150715105958
Title: gamess exam38 Authored by : First Last
Dipole Moment Average = 1.062949135e-006 [debye]
Dipole Moment X = -1.7926933e-007 [debye]
Dipole Moment Y = -2.615824153e-007 [debye]
Dipole Moment Z = -1.014543253e-006 [debye]
Electronic Energy = -46682.72817 [kCalories]
Nuclear Repulsion Energy = 0 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -46682.72817 [kCalories]
Publication: mirek-20150830144347
Title: 2-Acetylaminofluorene Authored by : Mirek
HOMO: -8.412879 LUMO: -0.3675065 [eV]
Chemical Potential = -4.39019275 Hardness = 8.0453725
Electrophicility index = 1.19781852128
Dipole Moment Average = 3.392787936 [debye]
Dipole Moment X = 2.918259951 [debye]
Dipole Moment Y = -1.643599151 [debye]
Dipole Moment Z = -0.5416185612 [debye]
Electronic Energy = -356906.8303 [kCalories]
Nuclear Repulsion Energy = 300797.7022 [kCalories]
Rms Gradient = 0.09754815 [kCalories/angstrom]
Total Potential Energy = -56109.12816 [kCalories]
Publication: mirek-20150830144350
Title: 2-Propynenitrile Authored by : Mirek
HOMO: -11.57987 LUMO: 0.1472726 [eV]
Chemical Potential = -5.7162987 Hardness = 11.7271426
Electrophicility index = 1.39318126939
Dipole Moment Average = 3.329377264 [debye]
Dipole Moment X = -1.029164579e-015 [debye]
Dipole Moment Y = 3.329377264 [debye]
Dipole Moment Z = 3.287257728e-015 [debye]
Electronic Energy = -30789.93557 [kCalories]
Nuclear Repulsion Energy = 18569.22281 [kCalories]
Rms Gradient = 0.0247937 [kCalories/angstrom]
Total Potential Energy = -12220.71276 [kCalories]
Publication: mirek-20150830144354
Title: Acenaphthylene Authored by : Mirek
HOMO: -9.055736 LUMO: -1.061178 [eV]
Chemical Potential = -5.058457 Hardness = 7.994558
Electrophicility index = 1.60033783111
Dipole Moment Average = 0.2927356385 [debye]
Dipole Moment X = -0.2426388059 [debye]
Dipole Moment Y = 0.1637674507 [debye]
Dipole Moment Z = 0.0008865568561 [debye]
Electronic Energy = -197699.5388 [kCalories]
Nuclear Repulsion Energy = 162112.8767 [kCalories]
Rms Gradient = 0.1000586 [kCalories/angstrom]
Total Potential Energy = -35586.66205 [kCalories]
Publication: mirek-20150830144356
Title: Acetic_Acid Authored by : Mirek
HOMO: -11.26205 LUMO: 1.010354 [eV]
Chemical Potential = -5.125848 Hardness = 12.272404
Electrophicility index = 1.07046336313
Dipole Moment Average = 4.248330031 [debye]
Dipole Moment X = 4.242159832 [debye]
Dipole Moment Y = -0.2288842769 [debye]
Dipole Moment Z = 6.298025934e-006 [debye]
Electronic Energy = -56753.18515 [kCalories]
Nuclear Repulsion Energy = 36303.68033 [kCalories]
Rms Gradient = 0.09362753 [kCalories/angstrom]
Total Potential Energy = -20449.50482 [kCalories]
Publication: mirek-20150830144358
Title: Acetonitrile Authored by : Mirek
HOMO: -12.33308 LUMO: 1.401474 [eV]
Chemical Potential = -5.465803 Hardness = 13.734554
Electrophicility index = 1.08758545908
Dipole Moment Average = 3.206361194 [debye]
Dipole Moment X = 1.814390965e-006 [debye]
Dipole Moment Y = 3.206361194 [debye]
Dipole Moment Z = -3.237094183e-006 [debye]
Electronic Energy = -26136.55121 [kCalories]
Nuclear Repulsion Energy = 15879.57076 [kCalories]
Rms Gradient = 0.0313655 [kCalories/angstrom]
Total Potential Energy = -10256.98045 [kCalories]
Publication: mirek-20150830144359
Title: Acrylamide Authored by : Mirek
HOMO: -9.766221 LUMO: -0.01667028 [eV]
Chemical Potential = -4.89144564 Hardness = 9.74955072
Electrophicility index = 1.22704323185
Dipole Moment Average = 3.80436177 [debye]
Dipole Moment X = 0.4775494509 [debye]
Dipole Moment Y = 3.774270128 [debye]
Dipole Moment Z = -2.80213093e-010 [debye]
Electronic Energy = -67354.68129 [kCalories]
Nuclear Repulsion Energy = 46877.13801 [kCalories]
Rms Gradient = 0.08310335 [kCalories/angstrom]
Total Potential Energy = -20477.54329 [kCalories]
Publication: mirek-20150830144404
Title: Aldrin Authored by : Mirek
HOMO: -9.309774 LUMO: -0.34602 [eV]
Chemical Potential = -4.827897 Hardness = 8.963754
Electrophicility index = 1.30015780457
Dipole Moment Average = 1.987440872 [debye]
Dipole Moment X = -1.435088632 [debye]
Dipole Moment Y = -0.0001163236633 [debye]
Dipole Moment Z = 1.37493339 [debye]
Electronic Energy = -515208.6716 [kCalories]
Nuclear Repulsion Energy = 435807.7495 [kCalories]
Rms Gradient = 0.0779537 [kCalories/angstrom]
Total Potential Energy = -79400.92211 [kCalories]
Publication: mirek-20150830144408
Title: Alpha-Aminobutyric_acid Authored by : Mirek
HOMO: -9.934528 LUMO: 0.889099 [eV]
Chemical Potential = -4.5227145 Hardness = 10.823627
Electrophicility index = 0.944921071675
Dipole Moment Average = 3.469824711 [debye]
Dipole Moment X = 2.468749781 [debye]
Dipole Moment Y = 1.778538115 [debye]
Dipole Moment Z = -1.66786097 [debye]
Electronic Energy = -130681.4459 [kCalories]
Nuclear Repulsion Energy = 99239.47313 [kCalories]
Rms Gradient = 0.3124453 [kCalories/angstrom]
Total Potential Energy = -31441.97273 [kCalories]
Publication: mirek-20150830144412
Title: Amidox Authored by : Mirek
HOMO: -9.197294 LUMO: -0.3744559 [eV]
Chemical Potential = -4.78587495 Hardness = 8.8228381
Electrophicility index = 1.29802897761
Dipole Moment Average = 4.820428904 [debye]
Dipole Moment X = 4.355100054 [debye]
Dipole Moment Y = -2.066310321 [debye]
Dipole Moment Z = -2.036547833e-005 [debye]
Electronic Energy = -278502.5364 [kCalories]
Nuclear Repulsion Energy = 219596.3242 [kCalories]
Rms Gradient = 0.09320702 [kCalories/angstrom]
Total Potential Energy = -58906.21218 [kCalories]
Publication: mirek-20150830144420
Title: Ammonium_ion Authored by : Mirek
Publication: mirek-20150830144422
Title: Anhydrite Authored by : Mirek
HOMO: -11.51253 LUMO: -1.370714 [eV]
Chemical Potential = -6.441622 Hardness = 10.141816
Electrophicility index = 2.04571321304
Dipole Moment Average = 0.4351729758 [debye]
Dipole Moment X = -0.3479268166 [debye]
Dipole Moment Y = -0.2613853289 [debye]
Dipole Moment Z = -0.0003988172274 [debye]
Electronic Energy = -97247.08143 [kCalories]
Nuclear Repulsion Energy = 63858.02964 [kCalories]
Rms Gradient = 0.08826997 [kCalories/angstrom]
Total Potential Energy = -33389.05179 [kCalories]
Publication: mirek-20150830144424
Title: Anhydrite1 Authored by : Mirek
HOMO: -11.51253 LUMO: -1.370714 [eV]
Chemical Potential = -6.441622 Hardness = 10.141816
Electrophicility index = 2.04571321304
Dipole Moment Average = 0.4351729758 [debye]
Dipole Moment X = -0.3479268166 [debye]
Dipole Moment Y = -0.2613853289 [debye]
Dipole Moment Z = -0.0003988172274 [debye]
Electronic Energy = -97247.08143 [kCalories]
Nuclear Repulsion Energy = 63858.02964 [kCalories]
Rms Gradient = 0.08826997 [kCalories/angstrom]
Total Potential Energy = -33389.05179 [kCalories]
Publication: mirek-20150830144428
Title: Anthracene Authored by : Mirek
HOMO: -8.248506 LUMO: -0.9698853 [eV]
Chemical Potential = -4.60919565 Hardness = 7.2786207
Electrophicility index = 1.45938945135
Dipole Moment Average = 0.003255020805 [debye]
Dipole Moment X = 7.815719612e-005 [debye]
Dipole Moment Y = -0.0008705239009 [debye]
Dipole Moment Z = -0.003135480829 [debye]
Electronic Energy = -248872.1003 [kCalories]
Nuclear Repulsion Energy = 207094.9589 [kCalories]
Rms Gradient = 0.08668109 [kCalories/angstrom]
Total Potential Energy = -41777.14145 [kCalories]
Publication: mirek-20150830144435
Title: Apatite Authored by : Mirek
HOMO: -6.436085 LUMO: -3.791714 [eV]
Chemical Potential = -5.1138995 Hardness = 2.644371
Electrophicility index = 4.94483718361
Dipole Moment Average = 31.92215018 [debye]
Dipole Moment X = -18.23269841 [debye]
Dipole Moment Y = -26.11626449 [debye]
Dipole Moment Z = 2.129110064 [debye]
Electronic Energy = -456779.486 [kCalories]
Nuclear Repulsion Energy = 354305.0194 [kCalories]
Rms Gradient = 41.49923 [kCalories/angstrom]
Total Potential Energy = -102474.4665 [kCalories]
Publication: mirek-20150830144437
Title: Arsenic Authored by : Mirek
HOMO: -6.836346 LUMO: -1.080304 [eV]
Chemical Potential = -3.958325 Hardness = 5.756042
Electrophicility index = 1.36103391928
Dipole Moment Average = 1.62756227e-007 [debye]
Dipole Moment X = -2.859564433e-011 [debye]
Dipole Moment Y = 1.627562245e-007 [debye]
Dipole Moment Z = 2.163396243e-012 [debye]
Electronic Energy = -10369.34486 [kCalories]
Nuclear Repulsion Energy = 5808.836766 [kCalories]
Rms Gradient = 18.36863 [kCalories/angstrom]
Total Potential Energy = -4560.508097 [kCalories]
Publication: mirek-20150830144440
Title: Aspartic_acid Authored by : Mirek
HOMO: -10.24246 LUMO: 0.1435229 [eV]
Chemical Potential = -5.04946855 Hardness = 10.3859829
Electrophicility index = 1.22747807708
Dipole Moment Average = 4.873761754 [debye]
Dipole Moment X = 3.876573741 [debye]
Dipole Moment Y = -1.709121788 [debye]
Dipole Moment Z = 2.40928047 [debye]
Electronic Energy = -188470.4526 [kCalories]
Nuclear Repulsion Energy = 144190.7342 [kCalories]
Rms Gradient = 0.09809899 [kCalories/angstrom]
Total Potential Energy = -44279.71838 [kCalories]
Publication: mirek-20150830144446
Title: Aspirochlorine Authored by : Mirek
HOMO: -9.252234 LUMO: -2.918111 [eV]
Chemical Potential = -6.0851725 Hardness = 6.334123
Electrophicility index = 2.92300325986
Dipole Moment Average = 3.192464836 [debye]
Dipole Moment X = -0.225340037 [debye]
Dipole Moment Y = -1.124227327 [debye]
Dipole Moment Z = 2.979457419 [debye]
Electronic Energy = -648929.9801 [kCalories]
Nuclear Repulsion Energy = 555863.2692 [kCalories]
Rms Gradient = 0.1043587 [kCalories/angstrom]
Total Potential Energy = -93066.71086 [kCalories]
Publication: mirek-20150830144450
Title: Barium_Chloride Authored by : Mirek
Publication: mirek-20150830144453
Title: Benzene Authored by : Mirek
HOMO: -9.751869 LUMO: 0.3964687 [eV]
Chemical Potential = -4.67770015 Hardness = 10.1483377
Electrophicility index = 1.078052354
Dipole Moment Average = 4.985166289e-006 [debye]
Dipole Moment X = -2.765430892e-006 [debye]
Dipole Moment Y = -4.147803625e-006 [debye]
Dipole Moment Z = -7.464036419e-016 [debye]
Electronic Energy = -73141.80531 [kCalories]
Nuclear Repulsion Energy = 54628.20452 [kCalories]
Rms Gradient = 0.08581148 [kCalories/angstrom]
Total Potential Energy = -18513.60079 [kCalories]
Publication: mirek-20150830144455
Title: Benzoic_acid Authored by : Mirek
HOMO: -10.345 LUMO: -0.6757172 [eV]
Chemical Potential = -5.5103586 Hardness = 9.6692828
Electrophicility index = 1.57012947747
Dipole Moment Average = 4.699250523 [debye]
Dipole Moment X = 2.666416854 [debye]
Dipole Moment Y = 3.869518916 [debye]
Dipole Moment Z = -9.933132012e-016 [debye]
Electronic Energy = -148124.2923 [kCalories]
Nuclear Repulsion Energy = 113322.4389 [kCalories]
Rms Gradient = 0.08935557 [kCalories/angstrom]
Total Potential Energy = -34801.85343 [kCalories]
Publication: mirek-20150830144458
Title: Benzoquinone Authored by : Mirek
HOMO: -10.92213 LUMO: -1.70718 [eV]
Chemical Potential = -6.314655 Hardness = 9.21495
Electrophicility index = 2.16359653438
Dipole Moment Average = 4.654083003e-005 [debye]
Dipole Moment X = 1.449939059e-005 [debye]
Dipole Moment Y = -4.422461455e-005 [debye]
Dipole Moment Z = -5.047435768e-013 [debye]
Electronic Energy = -119666.1716 [kCalories]
Nuclear Repulsion Energy = 88340.82031 [kCalories]
Rms Gradient = 0.08575771 [kCalories/angstrom]
Total Potential Energy = -31325.3513 [kCalories]
Publication: mirek-20150830144500
Title: Beta-Aminoisobutyric_acid Authored by : Mirek
HOMO: -9.879891 LUMO: 1.253514 [eV]
Chemical Potential = -4.3131885 Hardness = 11.133405
Electrophicility index = 0.835485416929
Dipole Moment Average = 4.961947122 [debye]
Dipole Moment X = 0.7406503288 [debye]
Dipole Moment Y = 1.07344815 [debye]
Dipole Moment Z = -4.787490512 [debye]
Electronic Energy = -130115.5977 [kCalories]
Nuclear Repulsion Energy = 98676.80633 [kCalories]
Rms Gradient = 0.217453 [kCalories/angstrom]
Total Potential Energy = -31438.79139 [kCalories]
Publication: mirek-20150830144504
Title: Borax Authored by : Mirek
Publication: mirek-20150830144507
Title: Boron_trifluoride Authored by : Mirek
HOMO: -16.59884 LUMO: 0.01143724 [eV]
Chemical Potential = -8.29370138 Hardness = 16.61027724
Electrophicility index = 2.07056997264
Dipole Moment Average = 1.359089911e-006 [debye]
Dipole Moment X = 3.136544066e-007 [debye]
Dipole Moment Y = 1.322401717e-006 [debye]
Dipole Moment Z = 3.163036579e-017 [debye]
Electronic Energy = -61905.96667 [kCalories]
Nuclear Repulsion Energy = 29723.28989 [kCalories]
Rms Gradient = 0.001277443 [kCalories/angstrom]
Total Potential Energy = -32182.67678 [kCalories]
Publication: mirek-20150830144509
Title: Calcium_sulfide Authored by : Mirek
HOMO: -9.681881 LUMO: -1.498207 [eV]
Chemical Potential = -5.590044 Hardness = 8.183674
Electrophicility index = 1.90920312331
Dipole Moment Average = 4.95678029 [debye]
Dipole Moment X = 2.360597094 [debye]
Dipole Moment Y = -4.358583739 [debye]
Dipole Moment Z = -4.448313009e-013 [debye]
Electronic Energy = -13021.80951 [kCalories]
Nuclear Repulsion Energy = 6627.059241 [kCalories]
Rms Gradient = 0.08953949 [kCalories/angstrom]
Total Potential Energy = -6394.750266 [kCalories]
Publication: mirek-20150830144513
Title: Camphor Authored by : Mirek
HOMO: -10.25581 LUMO: 0.9439438 [eV]
Chemical Potential = -4.6559331 Hardness = 11.1997538
Electrophicility index = 0.967776319854
Dipole Moment Average = 2.687424017 [debye]
Dipole Moment X = 0.07168631223 [debye]
Dipole Moment Y = -2.034765921 [debye]
Dipole Moment Z = 1.75409138 [debye]
Electronic Energy = -245193.7952 [kCalories]
Nuclear Repulsion Energy = 205388.2418 [kCalories]
Rms Gradient = 0.09554362 [kCalories/angstrom]
Total Potential Energy = -39805.55341 [kCalories]
Publication: mirek-20150830144518
Title: Captan Authored by : Mirek
HOMO: -9.262951 LUMO: -1.542345 [eV]
Chemical Potential = -5.402648 Hardness = 7.720606
Electrophicility index = 1.89030533432
Dipole Moment Average = 3.496585043 [debye]
Dipole Moment X = 0.2773660672 [debye]
Dipole Moment Y = 3.463146076 [debye]
Dipole Moment Z = 0.394707845 [debye]
Electronic Energy = -402522.3927 [kCalories]
Nuclear Repulsion Energy = 331607.4424 [kCalories]
Rms Gradient = 0.1027241 [kCalories/angstrom]
Total Potential Energy = -70914.95024 [kCalories]
Publication: mirek-20150830144520
Title: carbon_dioxide Authored by : Mirek
HOMO: -12.73519 LUMO: 1.035713 [eV]
Chemical Potential = -5.8497385 Hardness = 13.770903
Electrophicility index = 1.24245448967
Dipole Moment Average = 1.528116284e-006 [debye]
Dipole Moment X = -5.060159862e-015 [debye]
Dipole Moment Y = 1.528116284e-006 [debye]
Dipole Moment Z = -2.870803731e-016 [debye]
Electronic Energy = -31577.83171 [kCalories]
Nuclear Repulsion Energy = 15292.95619 [kCalories]
Rms Gradient = 0.02532944 [kCalories/angstrom]
Total Potential Energy = -16284.87552 [kCalories]
Publication: mirek-20150830144525
Title: Chlordane Authored by : Mirek
HOMO: -9.555122 LUMO: -0.5814995 [eV]
Chemical Potential = -5.06831075 Hardness = 8.9736225
Electrophicility index = 1.43129343019
Dipole Moment Average = 2.115278553 [debye]
Dipole Moment X = 1.057472226 [debye]
Dipole Moment Y = -0.2980903815 [debye]
Dipole Moment Z = -1.807566865 [debye]
Electronic Energy = -543651.4503 [kCalories]
Nuclear Repulsion Energy = 455774.0885 [kCalories]
Rms Gradient = 0.07476184 [kCalories/angstrom]
Total Potential Energy = -87877.36179 [kCalories]
Publication: mirek-20150830144527
Title: Chloromethane Authored by : Mirek
HOMO: -10.47695 LUMO: 1.328211 [eV]
Chemical Potential = -4.5743695 Hardness = 11.805161
Electrophicility index = 0.886258828767
Dipole Moment Average = 1.376373443 [debye]
Dipole Moment X = 1.468254307e-006 [debye]
Dipole Moment Y = 1.376373443 [debye]
Dipole Moment Z = -3.042803814e-006 [debye]
Electronic Energy = -21704.83382 [kCalories]
Nuclear Repulsion Energy = 10595.91981 [kCalories]
Rms Gradient = 0.0193465 [kCalories/angstrom]
Total Potential Energy = -11108.91401 [kCalories]
Publication: mirek-20150830144532
Title: Chrysene Authored by : Mirek
HOMO: -8.496375 LUMO: -0.7826394 [eV]
Chemical Potential = -4.6395072 Hardness = 7.7137356
Electrophicility index = 1.39524013883
Dipole Moment Average = 0.0001439754316 [debye]
Dipole Moment X = 7.961991094e-005 [debye]
Dipole Moment Y = -0.0001199564614 [debye]
Dipole Moment Z = -2.050547926e-007 [debye]
Electronic Energy = -363146.0139 [kCalories]
Nuclear Repulsion Energy = 309727.1897 [kCalories]
Rms Gradient = 0.09458454 [kCalories/angstrom]
Total Potential Energy = -53418.82413 [kCalories]
Publication: mirek-20150830144535
Title: Coumarin Authored by : Mirek
HOMO: -9.48797 LUMO: -0.9939112 [eV]
Chemical Potential = -5.2409406 Hardness = 8.4940588
Electrophicility index = 1.61686297561
Dipole Moment Average = 4.424272854 [debye]
Dipole Moment X = -2.970807482 [debye]
Dipole Moment Y = -3.253441224 [debye]
Dipole Moment Z = 0.404491531 [debye]
Electronic Energy = -192606.1538 [kCalories]
Nuclear Repulsion Energy = 152359.3987 [kCalories]
Rms Gradient = 0.09454935 [kCalories/angstrom]
Total Potential Energy = -40246.75516 [kCalories]
Publication: mirek-20150830144536
Title: Cyanogen Authored by : Mirek
HOMO: -12.871 LUMO: -0.4796167 [eV]
Chemical Potential = -6.67530835 Hardness = 12.3913833
Electrophicility index = 1.79801320356
Dipole Moment Average = 7.55696705e-015 [debye]
Dipole Moment X = -7.628510322e-016 [debye]
Dipole Moment Y = -6.175615574e-015 [debye]
Dipole Moment Z = 4.288074342e-015 [debye]
Electronic Energy = -31175.26105 [kCalories]
Nuclear Repulsion Energy = 18285.54867 [kCalories]
Rms Gradient = 0.008748476 [kCalories/angstrom]
Total Potential Energy = -12889.71239 [kCalories]
Publication: mirek-20150830144538
Title: Cyclohexane Authored by : Mirek
HOMO: -11.29172 LUMO: 3.477763 [eV]
Chemical Potential = -3.9069785 Hardness = 14.769483
Electrophicility index = 0.516757458587
Dipole Moment Average = 4.969993969e-005 [debye]
Dipole Moment X = -4.160107782e-006 [debye]
Dipole Moment Y = -3.006153662e-005 [debye]
Dipole Moment Z = -3.935837299e-005 [debye]
Electronic Energy = -98609.61266 [kCalories]
Nuclear Repulsion Energy = 77920.03008 [kCalories]
Rms Gradient = 0.07828329 [kCalories/angstrom]
Total Potential Energy = -20689.58258 [kCalories]
Publication: mirek-20150830144540
Title: Cyclopropane_carboxylic_acid Authored by : Mirek
HOMO: -11.15011 LUMO: 0.8996693 [eV]
Chemical Potential = -5.12522035 Hardness = 12.0497793
Electrophicility index = 1.0899736411
Dipole Moment Average = 4.435662576 [debye]
Dipole Moment X = 0.8021623028 [debye]
Dipole Moment Y = 3.980732149 [debye]
Dipole Moment Z = 1.784771606 [debye]
Electronic Energy = -95044.65658 [kCalories]
Nuclear Repulsion Energy = 68444.3615 [kCalories]
Rms Gradient = 0.1055405 [kCalories/angstrom]
Total Potential Energy = -26600.29507 [kCalories]
Publication: mirek-20150830144551
Title: Decachlorobiphenyl Authored by : Mirek
HOMO: -9.14766 LUMO: -1.488501 [eV]
Chemical Potential = -5.3180805 Hardness = 7.659159
Electrophicility index = 1.84628496448
Dipole Moment Average = 0.001049654997 [debye]
Dipole Moment X = -0.0005340819181 [debye]
Dipole Moment Y = 0.0009036216666 [debye]
Dipole Moment Z = -2.113888344e-008 [debye]
Electronic Energy = -632965.4978 [kCalories]
Nuclear Repulsion Energy = 527232.2068 [kCalories]
Rms Gradient = 0.08675137 [kCalories/angstrom]
Total Potential Energy = -105733.291 [kCalories]
Publication: mirek-20150830144557
Title: dechlorane Authored by : Mirek
HOMO: -10.50198 LUMO: -0.05391602 [eV]
Chemical Potential = -5.27794801 Hardness = 10.44806398
Electrophicility index = 1.33310512118
Dipole Moment Average = 3.201882627e-005 [debye]
Dipole Moment X = 2.378812314e-005 [debye]
Dipole Moment Y = -6.524310298e-007 [debye]
Dipole Moment Z = -2.142206263e-005 [debye]
Electronic Energy = -779136.7592 [kCalories]
Nuclear Repulsion Energy = 664219.5716 [kCalories]
Rms Gradient = 0.08085075 [kCalories/angstrom]
Total Potential Energy = -114917.1877 [kCalories]
Publication: mirek-20150830144607
Title: dechlorane_plus Authored by : Mirek
HOMO: -9.400353 LUMO: -0.4249145 [eV]
Chemical Potential = -4.91263375 Hardness = 8.9754385
Electrophicility index = 1.34444519684
Dipole Moment Average = 2.060098778 [debye]
Dipole Moment X = -0.2228502177 [debye]
Dipole Moment Y = 0.001394163976 [debye]
Dipole Moment Z = -2.048009476 [debye]
Electronic Energy = -1162797.505 [kCalories]
Nuclear Repulsion Energy = 1021737.837 [kCalories]
Rms Gradient = 0.07628625 [kCalories/angstrom]
Total Potential Energy = -141059.668 [kCalories]
Publication: mirek-20150830144611
Title: Dicamba Authored by : Mirek
HOMO: -9.415571 LUMO: -0.9220565 [eV]
Chemical Potential = -5.16881375 Hardness = 8.4935145
Electrophicility index = 1.57276682004
Dipole Moment Average = 5.522983218 [debye]
Dipole Moment X = 2.805034679 [debye]
Dipole Moment Y = 4.757638498 [debye]
Dipole Moment Z = 4.788480032e-006 [debye]
Electronic Energy = -292955.85 [kCalories]
Nuclear Repulsion Energy = 234049.9119 [kCalories]
Rms Gradient = 0.09284831 [kCalories/angstrom]
Total Potential Energy = -58905.93816 [kCalories]
Publication: mirek-20150830144613
Title: Dichloro-difluoro-methane Authored by : Mirek
HOMO: -11.32971 LUMO: -1.013046 [eV]
Chemical Potential = -6.171378 Hardness = 10.316664
Electrophicility index = 1.84584408385
Dipole Moment Average = 0.7944849871 [debye]
Dipole Moment X = 0.6486938984 [debye]
Dipole Moment Y = -0.4586966444 [debye]
Dipole Moment Z = 9.635588374e-005 [debye]
Electronic Energy = -91496.79903 [kCalories]
Nuclear Repulsion Energy = 53833.14936 [kCalories]
Rms Gradient = 0.0454135 [kCalories/angstrom]
Total Potential Energy = -37663.64967 [kCalories]
Publication: mirek-20150830144617
Title: Dichlorobiphenyl Authored by : Mirek
HOMO: -8.903377 LUMO: -0.6611986 [eV]
Chemical Potential = -4.7822878 Hardness = 8.2421784
Electrophicility index = 1.38739271902
Dipole Moment Average = 1.635503032 [debye]
Dipole Moment X = -0.8309208955 [debye]
Dipole Moment Y = 1.408701754 [debye]
Dipole Moment Z = 1.821374428e-015 [debye]
Electronic Energy = -275114.5447 [kCalories]
Nuclear Repulsion Energy = 224915.6783 [kCalories]
Rms Gradient = 0.09232936 [kCalories/angstrom]
Total Potential Energy = -50198.86646 [kCalories]
Publication: mirek-20150830144620
Title: Dichlorobiphenyl_pcb-4 Authored by : Mirek
HOMO: -8.903377 LUMO: -0.6611986 [eV]
Chemical Potential = -4.7822878 Hardness = 8.2421784
Electrophicility index = 1.38739271902
Dipole Moment Average = 1.635503032 [debye]
Dipole Moment X = -0.8309208955 [debye]
Dipole Moment Y = 1.408701754 [debye]
Dipole Moment Z = 1.821374428e-015 [debye]
Electronic Energy = -275114.5447 [kCalories]
Nuclear Repulsion Energy = 224915.6783 [kCalories]
Rms Gradient = 0.09232936 [kCalories/angstrom]
Total Potential Energy = -50198.86646 [kCalories]
Publication: mirek-20150830144622
Title: Dichloroethane Authored by : Mirek
HOMO: -10.67659 LUMO: 0.533146 [eV]
Chemical Potential = -5.071722 Hardness = 11.209736
Electrophicility index = 1.14732247242
Dipole Moment Average = 8.325587555e-006 [debye]
Dipole Moment X = 4.121702979e-014 [debye]
Dipole Moment Y = -7.022160631e-015 [debye]
Dipole Moment Z = 8.325587555e-006 [debye]
Electronic Energy = -56954.35733 [kCalories]
Nuclear Repulsion Energy = 35448.36965 [kCalories]
Rms Gradient = 0.06272618 [kCalories/angstrom]
Total Potential Energy = -21505.98768 [kCalories]
Publication: mirek-20150830144628
Title: Dieldrin Authored by : Mirek
HOMO: -9.388303 LUMO: -0.4462212 [eV]
Chemical Potential = -4.9172621 Hardness = 8.9420818
Electrophicility index = 1.35200432634
Dipole Moment Average = 0.1804682405 [debye]
Dipole Moment X = -0.1364946411 [debye]
Dipole Moment Y = -0.09436517794 [debye]
Dipole Moment Z = -0.07094513356 [debye]
Electronic Energy = -569299.0714 [kCalories]
Nuclear Repulsion Energy = 483145.608 [kCalories]
Rms Gradient = 0.07302859 [kCalories/angstrom]
Total Potential Energy = -86153.46335 [kCalories]
Publication: mirek-20150830144632
Title: Dinitrophenol Authored by : Mirek
HOMO: -7.458262 LUMO: -2.872773 [eV]
Chemical Potential = -5.1655175 Hardness = 4.585489
Electrophicility index = 2.90945753472
Dipole Moment Average = 10.58832202 [debye]
Dipole Moment X = 0.8948171655 [debye]
Dipole Moment Y = 10.48735455 [debye]
Dipole Moment Z = 1.152067627 [debye]
Electronic Energy = -293578.3276 [kCalories]
Nuclear Repulsion Energy = 233901.5071 [kCalories]
Rms Gradient = 0.1005995 [kCalories/angstrom]
Total Potential Energy = -59676.82041 [kCalories]
Publication: mirek-20150830144637
Title: Dioxin Authored by : Mirek
HOMO: -8.804977 LUMO: -0.7828101 [eV]
Chemical Potential = -4.79389355 Hardness = 8.0221669
Electrophicility index = 1.43236956144
Dipole Moment Average = 0.08705315827 [debye]
Dipole Moment X = -0.0100804711 [debye]
Dipole Moment Y = 0.0163450328 [debye]
Dipole Moment Z = 0.08490863542 [debye]
Electronic Energy = -425323.1814 [kCalories]
Nuclear Repulsion Energy = 348391.002 [kCalories]
Rms Gradient = 0.09987329 [kCalories/angstrom]
Total Potential Energy = -76932.17934 [kCalories]
Publication: mirek-20150830144642
Title: Diuron Authored by : Mirek
HOMO: -8.817803 LUMO: -0.1994854 [eV]
Chemical Potential = -4.5086442 Hardness = 8.6183176
Electrophicility index = 1.1793411119
Dipole Moment Average = 3.831854281 [debye]
Dipole Moment X = 1.593074962 [debye]
Dipole Moment Y = -3.483665303 [debye]
Dipole Moment Z = 0.09641292514 [debye]
Electronic Energy = -308678.057 [kCalories]
Nuclear Repulsion Energy = 251667.2945 [kCalories]
Rms Gradient = 0.09617404 [kCalories/angstrom]
Total Potential Energy = -57010.76243 [kCalories]
Publication: mirek-20150830144648
Title: Endrin Authored by : Mirek
HOMO: -9.267514 LUMO: -0.3185261 [eV]
Chemical Potential = -4.79302005 Hardness = 8.9489879
Electrophicility index = 1.28355527219
Dipole Moment Average = 1.469890843 [debye]
Dipole Moment X = 1.115952858 [debye]
Dipole Moment Y = -0.1804205267 [debye]
Dipole Moment Z = 0.9395087773 [debye]
Electronic Energy = -569889.8385 [kCalories]
Nuclear Repulsion Energy = 483745.9367 [kCalories]
Rms Gradient = 0.08581783 [kCalories/angstrom]
Total Potential Energy = -86143.9018 [kCalories]
Publication: mirek-20150830144653
Title: Epsomite Authored by : Mirek
HOMO: -10.6067 LUMO: -0.7558603 [eV]
Chemical Potential = -5.68128015 Hardness = 9.8508397
Electrophicility index = 1.63828389892
Dipole Moment Average = 10.77124173 [debye]
Dipole Moment X = 7.228256616 [debye]
Dipole Moment Y = -7.58974468 [debye]
Dipole Moment Z = -2.483491594 [debye]
Electronic Energy = -250024.4923 [kCalories]
Nuclear Repulsion Energy = 164243.3772 [kCalories]
Rms Gradient = 0.09870632 [kCalories/angstrom]
Total Potential Energy = -85781.11509 [kCalories]
Publication: mirek-20150830144659
Title: Fluorene Authored by : Mirek
HOMO: -8.841824 LUMO: -0.3348936 [eV]
Chemical Potential = -4.5883588 Hardness = 8.5069304
Electrophicility index = 1.23740500319
Dipole Moment Average = 0.3658284906 [debye]
Dipole Moment X = 0.3657275287 [debye]
Dipole Moment Y = 0.00857353699 [debye]
Dipole Moment Z = 0.0005947566555 [debye]
Electronic Energy = -227660.3125 [kCalories]
Nuclear Repulsion Energy = 188606.4554 [kCalories]
Rms Gradient = 0.08466097 [kCalories/angstrom]
Total Potential Energy = -39053.85708 [kCalories]
Publication: mirek-20150830144701
Title: Formic_acid Authored by : Mirek
HOMO: -11.29427 LUMO: 1.061793 [eV]
Chemical Potential = -5.1162385 Hardness = 12.356063
Electrophicility index = 1.0592328798
Dipole Moment Average = 3.936046676 [debye]
Dipole Moment X = -1.558426753 [debye]
Dipole Moment Y = 3.614383695 [debye]
Dipole Moment Z = -5.653168265e-015 [debye]
Electronic Energy = -37864.56714 [kCalories]
Nuclear Repulsion Energy = 20867.44881 [kCalories]
Rms Gradient = 0.04945909 [kCalories/angstrom]
Total Potential Energy = -16997.11833 [kCalories]
Publication: mirek-20150830144706
Title: Heptachlor Authored by : Mirek
HOMO: -9.243802 LUMO: -0.3101562 [eV]
Chemical Potential = -4.7769791 Hardness = 8.9336458
Electrophicility index = 1.27716778976
Dipole Moment Average = 1.987638717 [debye]
Dipole Moment X = 0.4447078933 [debye]
Dipole Moment Y = 1.84171737 [debye]
Dipole Moment Z = 0.600849139 [debye]
Electronic Energy = -482999.2718 [kCalories]
Nuclear Repulsion Energy = 402808.1312 [kCalories]
Rms Gradient = 0.0923067 [kCalories/angstrom]
Total Potential Energy = -80191.14063 [kCalories]
Publication: mirek-20150830144711
Title: Heptachlor_epoxide Authored by : Mirek
HOMO: -9.413343 LUMO: -0.4862261 [eV]
Chemical Potential = -4.94978455 Hardness = 8.9271169
Electrophicility index = 1.37224410556
Dipole Moment Average = 0.9222380772 [debye]
Dipole Moment X = -0.8751348743 [debye]
Dipole Moment Y = 0.1176927137 [debye]
Dipole Moment Z = 0.2661023259 [debye]
Electronic Energy = -538151.5548 [kCalories]
Nuclear Repulsion Energy = 451209.0389 [kCalories]
Rms Gradient = 0.09151259 [kCalories/angstrom]
Total Potential Energy = -86942.51587 [kCalories]
Publication: mirek-20150830144714
Title: Hexachlorocyclopentadiene Authored by : Mirek
HOMO: -9.034136 LUMO: -1.297815 [eV]
Chemical Potential = -5.1659755 Hardness = 7.736321
Electrophicility index = 1.72480581316
Dipole Moment Average = 0.7819290951 [debye]
Dipole Moment X = 0.6017695983 [debye]
Dipole Moment Y = 0.4992859231 [debye]
Dipole Moment Z = 0.0001649917947 [debye]
Electronic Energy = -236371.1747 [kCalories]
Nuclear Repulsion Energy = 178910.7193 [kCalories]
Rms Gradient = 0.09931454 [kCalories/angstrom]
Total Potential Energy = -57460.45544 [kCalories]
Publication: mirek-20150830144718
Title: Isodrin Authored by : Mirek
HOMO: -9.006919 LUMO: 0.2946641 [eV]
Chemical Potential = -4.35612745 Hardness = 9.3015831
Electrophicility index = 1.02003315762
Dipole Moment Average = 2.080099501 [debye]
Dipole Moment X = 0.8230611679 [debye]
Dipole Moment Y = -1.496233806 [debye]
Dipole Moment Z = -1.187715726 [debye]
Electronic Energy = -246229.6059 [kCalories]
Nuclear Repulsion Energy = 203050.2178 [kCalories]
Rms Gradient = 0.09192339 [kCalories/angstrom]
Total Potential Energy = -43179.38806 [kCalories]
Publication: mirek-20150830144721
Title: Juglone Authored by : Mirek
HOMO: -9.582715 LUMO: -1.707356 [eV]
Chemical Potential = -5.6450355 Hardness = 7.875359
Electrophicility index = 2.02317289893
Dipole Moment Average = 0.3149628138 [debye]
Dipole Moment X = 0.2985586666 [debye]
Dipole Moment Y = 0.1003209683 [debye]
Dipole Moment Z = 9.921223836e-015 [debye]
Electronic Energy = -253634.9938 [kCalories]
Nuclear Repulsion Energy = 203887.8799 [kCalories]
Rms Gradient = 0.09909521 [kCalories/angstrom]
Total Potential Energy = -49747.11396 [kCalories]
Publication: mirek-20150830144726
Title: Kepone Authored by : Mirek
HOMO: -10.39814 LUMO: -0.4970435 [eV]
Chemical Potential = -5.44759175 Hardness = 9.9010965
Electrophicility index = 1.49863481659
Dipole Moment Average = 1.172894692 [debye]
Dipole Moment X = 0.8224668605 [debye]
Dipole Moment Y = -0.0001246875241 [debye]
Dipole Moment Z = 0.8361998606 [debye]
Electronic Energy = -698714.2164 [kCalories]
Nuclear Repulsion Energy = 591642.4017 [kCalories]
Rms Gradient = 0.0648572 [kCalories/angstrom]
Total Potential Energy = -107071.8147 [kCalories]
Publication: mirek-20150830144731
Title: Lauric_acid Authored by : Mirek
HOMO: -11.17651 LUMO: 1.046673 [eV]
Chemical Potential = -5.0649185 Hardness = 12.223183
Electrophicility index = 1.04937475826
Dipole Moment Average = 4.194593277 [debye]
Dipole Moment X = 4.185059604 [debye]
Dipole Moment Y = 0.2826461992 [debye]
Dipole Moment Z = -7.036589455e-006 [debye]
Electronic Energy = -320191.1168 [kCalories]
Nuclear Repulsion Energy = 265257.6347 [kCalories]
Rms Gradient = 0.07431011 [kCalories/angstrom]
Total Potential Energy = -54933.48212 [kCalories]
Publication: mirek-20150830144734
Title: Lindane Authored by : Mirek
HOMO: -10.49719 LUMO: -0.1553647 [eV]
Chemical Potential = -5.32627735 Hardness = 10.3418253
Electrophicility index = 1.37157753038
Dipole Moment Average = 1.50392435 [debye]
Dipole Moment X = -0.8682878029 [debye]
Dipole Moment Y = 1.227951441 [debye]
Dipole Moment Z = -8.071785298e-007 [debye]
Electronic Energy = -308763.5846 [kCalories]
Nuclear Repulsion Energy = 246389.3669 [kCalories]
Rms Gradient = 0.08663732 [kCalories/angstrom]
Total Potential Energy = -62374.21775 [kCalories]
Publication: mirek-20150830144737
Title: m-Cresol Authored by : Mirek
HOMO: -9.115289 LUMO: 0.2782624 [eV]
Chemical Potential = -4.4185133 Hardness = 9.3935514
Electrophicility index = 1.03918416746
Dipole Moment Average = 0.9266400821 [debye]
Dipole Moment X = 0.860131932 [debye]
Dipole Moment Y = -0.3447243846 [debye]
Dipole Moment Z = 1.978702201e-006 [debye]
Electronic Energy = -125729.4373 [kCalories]
Nuclear Repulsion Energy = 96986.3282 [kCalories]
Rms Gradient = 0.08211939 [kCalories/angstrom]
Total Potential Energy = -28743.10907 [kCalories]
Publication: mirek-20150830144741
Title: Mecoprop Authored by : Mirek
HOMO: -9.088883 LUMO: -0.06732137 [eV]
Chemical Potential = -4.578102185 Hardness = 9.02156163
Electrophicility index = 1.16160707402
Dipole Moment Average = 4.185996219 [debye]
Dipole Moment X = 0.5575700327 [debye]
Dipole Moment Y = 2.303393331 [debye]
Dipole Moment Z = 3.450515783 [debye]
Electronic Energy = -321352.2638 [kCalories]
Nuclear Repulsion Energy = 262493.9026 [kCalories]
Rms Gradient = 0.09425779 [kCalories/angstrom]
Total Potential Energy = -58858.36117 [kCalories]
Publication: mirek-20150830144749
Title: Methoxychlor Authored by : Mirek
HOMO: -9.110897 LUMO: -0.07996555 [eV]
Chemical Potential = -4.595431275 Hardness = 9.03093145
Electrophicility index = 1.1692032389
Dipole Moment Average = 2.730153853 [debye]
Dipole Moment X = 2.07130533 [debye]
Dipole Moment Y = -0.07968263716 [debye]
Dipole Moment Z = 1.776818778 [debye]
Electronic Energy = -573990.7125 [kCalories]
Nuclear Repulsion Energy = 489511.2797 [kCalories]
Rms Gradient = 0.09612338 [kCalories/angstrom]
Total Potential Energy = -84479.43276 [kCalories]
Publication: mirek-20150830144755
Title: Mirex Authored by : Mirek
HOMO: -10.5028 LUMO: -0.05435508 [eV]
Chemical Potential = -5.27857754 Hardness = 10.44844492
Electrophicility index = 1.33337453847
Dipole Moment Average = 6.854587764e-006 [debye]
Dipole Moment X = -3.067208267e-006 [debye]
Dipole Moment Y = 1.087305034e-006 [debye]
Dipole Moment Z = 6.032857915e-006 [debye]
Electronic Energy = -779121.4672 [kCalories]
Nuclear Repulsion Energy = 664204.28 [kCalories]
Rms Gradient = 0.1034143 [kCalories/angstrom]
Total Potential Energy = -114917.1872 [kCalories]
Publication: mirek-20150830144808
Title: n-pentacosane Authored by : Mirek
HOMO: -11.26411 LUMO: 3.025699 [eV]
Chemical Potential = -4.1192055 Hardness = 14.289809
Electrophicility index = 0.593704714711
Dipole Moment Average = 0.0009833352328 [debye]
Dipole Moment X = -0.0008028133045 [debye]
Dipole Moment Y = -0.0005678370818 [debye]
Dipole Moment Z = -1.635119849e-007 [debye]
Electronic Energy = -692192.8742 [kCalories]
Nuclear Repulsion Energy = 605265.5079 [kCalories]
Rms Gradient = 0.09834775 [kCalories/angstrom]
Total Potential Energy = -86927.36632 [kCalories]
Publication: mirek-20150830144827
Title: Niter Authored by : Mirek
Publication: mirek-20150830144831
Title: Nitrate_Ion Authored by : Mirek
Publication: mirek-20150830144835
Title: Nitric_Acid Authored by : Mirek
Publication: mirek-20150830144837
Title: Nitrogen_dioxide Authored by : Mirek
Publication: mirek-20150830144839
Title: Nitrophenol Authored by : Mirek
Publication: mirek-20150830144844
Title: Oxychlordane Authored by : Mirek
HOMO: -9.453443 LUMO: -0.5123295 [eV]
Chemical Potential = -4.98288625 Hardness = 8.9411135
Electrophicility index = 1.38848228358
Dipole Moment Average = 3.782736946 [debye]
Dipole Moment X = 0.024390867 [debye]
Dipole Moment Y = 3.699428871 [debye]
Dipole Moment Z = -0.7891323815 [debye]
Electronic Energy = -588588.2168 [kCalories]
Nuclear Repulsion Energy = 494705.9461 [kCalories]
Rms Gradient = 0.09891746 [kCalories/angstrom]
Total Potential Energy = -93882.27068 [kCalories]
Publication: mirek-20150830144847
Title: p-cresol Authored by : Mirek
HOMO: -8.953165 LUMO: 0.322412 [eV]
Chemical Potential = -4.3153765 Hardness = 9.275577
Electrophicility index = 1.00384452292
Dipole Moment Average = 1.178933986 [debye]
Dipole Moment X = 0.1691065996 [debye]
Dipole Moment Y = -1.166742603 [debye]
Dipole Moment Z = 1.21248684e-006 [debye]
Electronic Energy = -125435.2836 [kCalories]
Nuclear Repulsion Energy = 96692.26856 [kCalories]
Rms Gradient = 0.08382586 [kCalories/angstrom]
Total Potential Energy = -28743.01505 [kCalories]
Publication: mirek-20150830144850
Title: Pentachlorophenol Authored by : Mirek
HOMO: -9.136319 LUMO: -0.7894072 [eV]
Chemical Potential = -4.9628631 Hardness = 8.3469118
Electrophicility index = 1.47539657418
Dipole Moment Average = 1.102956285 [debye]
Dipole Moment X = 0.06171673641 [debye]
Dipole Moment Y = -1.101228229 [debye]
Dipole Moment Z = -3.682338278e-015 [debye]
Electronic Energy = -261582.4089 [kCalories]
Nuclear Repulsion Energy = 201545.2113 [kCalories]
Rms Gradient = 0.09610256 [kCalories/angstrom]
Total Potential Energy = -60037.19768 [kCalories]
Publication: mirek-20150830144853
Title: Phenanthrene Authored by : Mirek
HOMO: -8.740796 LUMO: -0.5345121 [eV]
Chemical Potential = -4.63765405 Hardness = 8.2062839
Electrophicility index = 1.31044912347
Dipole Moment Average = 0.01530278378 [debye]
Dipole Moment X = -0.007656677859 [debye]
Dipole Moment Y = 0.01324954624 [debye]
Dipole Moment Z = 1.07869417e-015 [debye]
Electronic Energy = -251638.6221 [kCalories]
Nuclear Repulsion Energy = 209854.8439 [kCalories]
Rms Gradient = 0.09209381 [kCalories/angstrom]
Total Potential Energy = -41783.77811 [kCalories]
Publication: mirek-20150830144858
Title: Phosgene Authored by : Mirek
HOMO: -11.22697 LUMO: -0.7747594 [eV]
Chemical Potential = -6.0008647 Hardness = 10.4522106
Electrophicility index = 1.7226201483
Dipole Moment Average = 1.222451347 [debye]
Dipole Moment X = 1.058675366 [debye]
Dipole Moment Y = -0.6112231725 [debye]
Dipole Moment Z = 8.403869426e-016 [debye]
Electronic Energy = -54138.78063 [kCalories]
Nuclear Repulsion Energy = 30026.70379 [kCalories]
Rms Gradient = 0.1521825 [kCalories/angstrom]
Total Potential Energy = -24112.07684 [kCalories]
Publication: mirek-20150830144859
Title: Phosphine Authored by : Mirek
HOMO: -7.411802 LUMO: 4.018064 [eV]
Chemical Potential = -1.696869 Hardness = 11.429866
Electrophicility index = 0.125957924754
Dipole Moment Average = 2.064683263e-006 [debye]
Dipole Moment X = 8.556034245e-007 [debye]
Dipole Moment Y = -9.576441167e-007 [debye]
Dipole Moment Z = 1.616718126e-006 [debye]
Electronic Energy = -10763.0925 [kCalories]
Nuclear Repulsion Energy = 6202.111378 [kCalories]
Rms Gradient = 0.01529717 [kCalories/angstrom]
Total Potential Energy = -4560.981125 [kCalories]
Publication: mirek-20150830144901
Title: Phosphorus_pentachloride Authored by : Mirek
HOMO: -11.85877 LUMO: -4.1683 [eV]
Chemical Potential = -8.013535 Hardness = 7.69047
Electrophicility index = 4.17508573574
Dipole Moment Average = 2.536578783e-006 [debye]
Dipole Moment X = 3.391269794e-008 [debye]
Dipole Moment Y = 2.535096228e-006 [debye]
Dipole Moment Z = 7.980581443e-008 [debye]
Electronic Energy = -112086.3816 [kCalories]
Nuclear Repulsion Energy = 72691.20985 [kCalories]
Rms Gradient = 0.05890641 [kCalories/angstrom]
Total Potential Energy = -39395.1717 [kCalories]
Publication: mirek-20150830144906
Title: ppDDE Authored by : Mirek
HOMO: -8.886639 LUMO: -1.103479 [eV]
Chemical Potential = -4.995059 Hardness = 7.78316
Electrophicility index = 1.60285889109
Dipole Moment Average = 0.3453308289 [debye]
Dipole Moment X = -0.002806184844 [debye]
Dipole Moment Y = -0.345319427 [debye]
Dipole Moment Z = -3.757810426e-015 [debye]
Electronic Energy = -409489.16 [kCalories]
Nuclear Repulsion Energy = 339239.6496 [kCalories]
Rms Gradient = 0.0732738 [kCalories/angstrom]
Total Potential Energy = -70249.51042 [kCalories]
Publication: mirek-20150830144911
Title: Prometone Authored by : Mirek
HOMO: -9.107106 LUMO: -0.0329733 [eV]
Chemical Potential = -4.57003965 Hardness = 9.0741327
Electrophicility index = 1.15081314617
Dipole Moment Average = 2.09434405 [debye]
Dipole Moment X = -2.039348938 [debye]
Dipole Moment Y = 0.4756104443 [debye]
Dipole Moment Z = 0.03357997269 [debye]
Electronic Energy = -406280.8594 [kCalories]
Nuclear Repulsion Energy = 346699.7887 [kCalories]
Rms Gradient = 0.08422358 [kCalories/angstrom]
Total Potential Energy = -59581.07074 [kCalories]
Publication: mirek-20150830144923
Title: Rotenone Authored by : Mirek
HOMO: -9.091397 LUMO: -0.7926957 [eV]
Chemical Potential = -4.94204635 Hardness = 8.2987013
Electrophicility index = 1.47154483832
Dipole Moment Average = 6.802722114 [debye]
Dipole Moment X = -2.40492575 [debye]
Dipole Moment Y = -6.337336277 [debye]
Dipole Moment Z = 0.5757857321 [debye]
Electronic Energy = -906833.1187 [kCalories]
Nuclear Repulsion Energy = 795692.2854 [kCalories]
Rms Gradient = 0.09861735 [kCalories/angstrom]
Total Potential Energy = -111140.8334 [kCalories]
Publication: mirek-20150830144932
Title: Strychnine Authored by : Mirek
HOMO: -8.722377 LUMO: 0.02992072 [eV]
Chemical Potential = -4.34622814 Hardness = 8.75229772
Electrophicility index = 1.07912799868
Dipole Moment Average = 2.82017014 [debye]
Dipole Moment X = 0.9268625957 [debye]
Dipole Moment Y = -2.171397727 [debye]
Dipole Moment Z = -1.542503569 [debye]
Electronic Energy = -774465.7216 [kCalories]
Nuclear Repulsion Energy = 688494.4755 [kCalories]
Rms Gradient = 0.09973995 [kCalories/angstrom]
Total Potential Energy = -85971.24613 [kCalories]
Publication: mirek-20150830144935
Title: Sulfuric_Acid Authored by : Mirek
HOMO: -12.45763 LUMO: -0.02896369 [eV]
Chemical Potential = -6.243296845 Hardness = 12.42866631
Electrophicility index = 1.56809888216
Dipole Moment Average = 0.4520555842 [debye]
Dipole Moment X = 0.3691026825 [debye]
Dipole Moment Y = 0.2609932195 [debye]
Dipole Moment Z = 1.800756106e-005 [debye]
Electronic Energy = -92603.57252 [kCalories]
Nuclear Repulsion Energy = 60487.77432 [kCalories]
Rms Gradient = 0.05498778 [kCalories/angstrom]
Total Potential Energy = -32115.7982 [kCalories]
Publication: mirek-20150830144939
Title: Tetrachloro-dibenzo-p-dioxin Authored by : Mirek
HOMO: -8.866381 LUMO: -0.7075543 [eV]
Chemical Potential = -4.78696765 Hardness = 8.1588267
Electrophicility index = 1.40431094597
Dipole Moment Average = 1.597969705 [debye]
Dipole Moment X = 0.7946683468 [debye]
Dipole Moment Y = -1.278396413 [debye]
Dipole Moment Z = -0.5363879275 [debye]
Electronic Energy = -438285.3853 [kCalories]
Nuclear Repulsion Energy = 361357.0118 [kCalories]
Rms Gradient = 0.09990978 [kCalories/angstrom]
Total Potential Energy = -76928.37357 [kCalories]
Publication: mirek-20150830144941
Title: Thiourea Authored by : Mirek
HOMO: -8.618625 LUMO: -0.2702875 [eV]
Chemical Potential = -4.44445625 Hardness = 8.3483375
Electrophicility index = 1.18306137948
Dipole Moment Average = 6.26338613 [debye]
Dipole Moment X = -5.424252095 [debye]
Dipole Moment Y = -3.131692038 [debye]
Dipole Moment Z = -1.271381126e-013 [debye]
Electronic Energy = -49388.34091 [kCalories]
Nuclear Repulsion Energy = 33471.82713 [kCalories]
Rms Gradient = 0.02512716 [kCalories/angstrom]
Total Potential Energy = -15916.51378 [kCalories]
Publication: mirek-20150830144946
Title: Toxaphene Authored by : Mirek
HOMO: -10.09143 LUMO: -0.05528923 [eV]
Chemical Potential = -5.073359615 Hardness = 10.03614077
Electrophicility index = 1.28231450579
Dipole Moment Average = 2.251006468 [debye]
Dipole Moment X = 1.467167109 [debye]
Dipole Moment Y = -1.187933415 [debye]
Dipole Moment Z = 1.226077076 [debye]
Electronic Energy = -578980.9826 [kCalories]
Nuclear Repulsion Energy = 490399.0924 [kCalories]
Rms Gradient = 0.08750315 [kCalories/angstrom]
Total Potential Energy = -88581.89022 [kCalories]
Publication: mirek-20150830144951
Title: trans-Chlordane Authored by : Mirek
HOMO: -9.55709 LUMO: -0.5814701 [eV]
Chemical Potential = -5.06928005 Hardness = 8.9756199
Electrophicility index = 1.43152230774
Dipole Moment Average = 2.11569304 [debye]
Dipole Moment X = 1.058245153 [debye]
Dipole Moment Y = -0.2969542957 [debye]
Dipole Moment Z = -1.807786597 [debye]
Electronic Energy = -543647.3669 [kCalories]
Nuclear Repulsion Energy = 455770.0065 [kCalories]
Rms Gradient = 0.09545361 [kCalories/angstrom]
Total Potential Energy = -87877.36034 [kCalories]
Publication: mirek-20150830144957
Title: Tridecane Authored by : Mirek
HOMO: -11.26528 LUMO: 3.119225 [eV]
Chemical Potential = -4.0730275 Hardness = 14.384505
Electrophicility index = 0.576646642194
Dipole Moment Average = 0.001236744155 [debye]
Dipole Moment X = -0.001010200615 [debye]
Dipole Moment Y = -0.0007134639371 [debye]
Dipole Moment Z = -1.828576881e-007 [debye]
Electronic Energy = -289248.2536 [kCalories]
Nuclear Repulsion Energy = 243703.039 [kCalories]
Rms Gradient = 0.1003777 [kCalories/angstrom]
Total Potential Energy = -45545.21456 [kCalories]
Publication: mirek-20150830145001
Title: Urea_nitrate Authored by : Mirek
Publication: mirek-20150830145139
Title: 2-Acetylaminofluorene Authored by : Mirek
HOMO: -8.412879 LUMO: -0.3675065 [eV]
Chemical Potential = -4.39019275 Hardness = 8.0453725
Electrophicility index = 1.19781852128
Dipole Moment Average = 3.392787936 [debye]
Dipole Moment X = 2.918259951 [debye]
Dipole Moment Y = -1.643599151 [debye]
Dipole Moment Z = -0.5416185612 [debye]
Electronic Energy = -356906.8303 [kCalories]
Nuclear Repulsion Energy = 300797.7022 [kCalories]
Rms Gradient = 0.09754815 [kCalories/angstrom]
Total Potential Energy = -56109.12816 [kCalories]
Publication: mirek-20150830145141
Title: 2-Propynenitrile Authored by : Mirek
HOMO: -11.57987 LUMO: 0.1472726 [eV]
Chemical Potential = -5.7162987 Hardness = 11.7271426
Electrophicility index = 1.39318126939
Dipole Moment Average = 3.329377264 [debye]
Dipole Moment X = -1.029164579e-015 [debye]
Dipole Moment Y = 3.329377264 [debye]
Dipole Moment Z = 3.287257728e-015 [debye]
Electronic Energy = -30789.93557 [kCalories]
Nuclear Repulsion Energy = 18569.22281 [kCalories]
Rms Gradient = 0.0247937 [kCalories/angstrom]
Total Potential Energy = -12220.71276 [kCalories]
Publication: mirek-20150830145145
Title: Acenaphthylene Authored by : Mirek
HOMO: -9.055736 LUMO: -1.061178 [eV]
Chemical Potential = -5.058457 Hardness = 7.994558
Electrophicility index = 1.60033783111
Dipole Moment Average = 0.2927356385 [debye]
Dipole Moment X = -0.2426388059 [debye]
Dipole Moment Y = 0.1637674507 [debye]
Dipole Moment Z = 0.0008865568561 [debye]
Electronic Energy = -197699.5388 [kCalories]
Nuclear Repulsion Energy = 162112.8767 [kCalories]
Rms Gradient = 0.1000586 [kCalories/angstrom]
Total Potential Energy = -35586.66205 [kCalories]
Publication: mirek-20150830145146
Title: Acetic_Acid Authored by : Mirek
HOMO: -11.26205 LUMO: 1.010354 [eV]
Chemical Potential = -5.125848 Hardness = 12.272404
Electrophicility index = 1.07046336313
Dipole Moment Average = 4.248330031 [debye]
Dipole Moment X = 4.242159832 [debye]
Dipole Moment Y = -0.2288842769 [debye]
Dipole Moment Z = 6.298025934e-006 [debye]
Electronic Energy = -56753.18515 [kCalories]
Nuclear Repulsion Energy = 36303.68033 [kCalories]
Rms Gradient = 0.09362753 [kCalories/angstrom]
Total Potential Energy = -20449.50482 [kCalories]
Publication: mirek-20150830145148
Title: Acetonitrile Authored by : Mirek
HOMO: -12.33308 LUMO: 1.401474 [eV]
Chemical Potential = -5.465803 Hardness = 13.734554
Electrophicility index = 1.08758545908
Dipole Moment Average = 3.206361194 [debye]
Dipole Moment X = 1.814390965e-006 [debye]
Dipole Moment Y = 3.206361194 [debye]
Dipole Moment Z = -3.237094183e-006 [debye]
Electronic Energy = -26136.55121 [kCalories]
Nuclear Repulsion Energy = 15879.57076 [kCalories]
Rms Gradient = 0.0313655 [kCalories/angstrom]
Total Potential Energy = -10256.98045 [kCalories]
Publication: mirek-20150830145150
Title: Acrylamide Authored by : Mirek
HOMO: -9.766221 LUMO: -0.01667028 [eV]
Chemical Potential = -4.89144564 Hardness = 9.74955072
Electrophicility index = 1.22704323185
Dipole Moment Average = 3.80436177 [debye]
Dipole Moment X = 0.4775494509 [debye]
Dipole Moment Y = 3.774270128 [debye]
Dipole Moment Z = -2.80213093e-010 [debye]
Electronic Energy = -67354.68129 [kCalories]
Nuclear Repulsion Energy = 46877.13801 [kCalories]
Rms Gradient = 0.08310335 [kCalories/angstrom]
Total Potential Energy = -20477.54329 [kCalories]
Publication: mirek-20150830145154
Title: Aldrin Authored by : Mirek
HOMO: -9.309774 LUMO: -0.34602 [eV]
Chemical Potential = -4.827897 Hardness = 8.963754
Electrophicility index = 1.30015780457
Dipole Moment Average = 1.987440872 [debye]
Dipole Moment X = -1.435088632 [debye]
Dipole Moment Y = -0.0001163236633 [debye]
Dipole Moment Z = 1.37493339 [debye]
Electronic Energy = -515208.6716 [kCalories]
Nuclear Repulsion Energy = 435807.7495 [kCalories]
Rms Gradient = 0.0779537 [kCalories/angstrom]
Total Potential Energy = -79400.92211 [kCalories]
Publication: mirek-20150830145157
Title: Alpha-Aminobutyric_acid Authored by : Mirek
HOMO: -9.934528 LUMO: 0.889099 [eV]
Chemical Potential = -4.5227145 Hardness = 10.823627
Electrophicility index = 0.944921071675
Dipole Moment Average = 3.469824711 [debye]
Dipole Moment X = 2.468749781 [debye]
Dipole Moment Y = 1.778538115 [debye]
Dipole Moment Z = -1.66786097 [debye]
Electronic Energy = -130681.4459 [kCalories]
Nuclear Repulsion Energy = 99239.47313 [kCalories]
Rms Gradient = 0.3124453 [kCalories/angstrom]
Total Potential Energy = -31441.97273 [kCalories]
Publication: mirek-20150621222037
Title: PDB1BNA.ENT___serial Authored by : Mirek
Dipole Moment Average = 193.8099201 [debye]
Dipole Moment X = 160.4723445 [debye]
Dipole Moment Y = 103.7199071 [debye]
Dipole Moment Z = -32.45138931 [debye]
Rms Gradient = 939.9983 [kCalories/angstrom]
Total Potential Energy = 8119.785939 [kCalories]
Publication: mirek-20150621222059
Title: PDB1CRN.ENT___serial Authored by : Mirek
Dipole Moment Average = 57.6745713 [debye]
Dipole Moment X = 9.385090062 [debye]
Dipole Moment Y = -3.186722169 [debye]
Dipole Moment Z = -56.81655623 [debye]
Rms Gradient = 18.59969 [kCalories/angstrom]
Total Potential Energy = 54.07123428 [kCalories]
Publication: mirek-20150621222207
Title: PDB1FDX.ENT___serial Authored by : Mirek
Dipole Moment Average = 243.6838808 [debye]
Dipole Moment X = 191.3462719 [debye]
Dipole Moment Y = 116.3605648 [debye]
Dipole Moment Z = 96.06589908 [debye]
Rms Gradient = 1.234164e+007 [kCalories/angstrom]
Total Potential Energy = 23628047.93 [kCalories]
Publication: mirek-20150621222224
Title: PDB1GCN.ENT___serial Authored by : Mirek
Dipole Moment Average = 415.2087069 [debye]
Dipole Moment X = 408.7834264 [debye]
Dipole Moment Y = 58.39994856 [debye]
Dipole Moment Z = -43.40307064 [debye]
Rms Gradient = 34.86757 [kCalories/angstrom]
Total Potential Energy = 834.7412049 [kCalories]
Publication: mirek-20150621222238
Title: PDB1XY1.ENT___serial Authored by : Mirek
Dipole Moment Average = 24.25067048 [debye]
Dipole Moment X = 23.61875037 [debye]
Dipole Moment Y = -4.973528607 [debye]
Dipole Moment Z = -2.348118987 [debye]
Rms Gradient = 166.2979 [kCalories/angstrom]
Total Potential Energy = 1875.82956 [kCalories]
Publication: mirek-20150621222727
Title: PDB5PTI.ENT___serial Authored by : Mirek
Dipole Moment Average = 282.9400407 [debye]
Dipole Moment X = 136.6184907 [debye]
Dipole Moment Y = -129.3775526 [debye]
Dipole Moment Z = 211.3099702 [debye]
Rms Gradient = 197.438 [kCalories/angstrom]
Total Potential Energy = 3804.421006 [kCalories]
Publication: mirek-20150621224147
Title: ANTHRACE.HIN___serial Authored by : Mirek
HOMO: -7.865371 LUMO: -1.090234 [eV]
Chemical Potential = -4.4778025 Hardness = 6.775137
Electrophicility index = 1.47972765931
Dipole Moment Average = 2.414018584e-006 [debye]
Dipole Moment X = -2.080987214e-006 [debye]
Dipole Moment Y = 1.212434814e-006 [debye]
Dipole Moment Z = -1.642551742e-007 [debye]
Electronic Energy = -255523.4622 [kCalories]
Nuclear Repulsion Energy = 211048.3293 [kCalories]
Rms Gradient = 22.71826 [kCalories/angstrom]
Total Potential Energy = -44475.13287 [kCalories]
Publication: mirek-20150621224152
Title: BENZENE.HIN___serial Authored by : Mirek
HOMO: -9.64506 LUMO: 0.5186269 [eV]
Chemical Potential = -4.56321655 Hardness = 10.1636869
Electrophicility index = 1.02437951341
Dipole Moment Average = 5.716852165e-006 [debye]
Dipole Moment X = -5.685242422e-006 [debye]
Dipole Moment Y = 6.003476293e-007 [debye]
Dipole Moment Z = 8.938680204e-016 [debye]
Electronic Energy = -75054.2438 [kCalories]
Nuclear Repulsion Energy = 55445.9441 [kCalories]
Rms Gradient = 11.43424 [kCalories/angstrom]
Total Potential Energy = -19608.2997 [kCalories]
Publication: mirek-20150621224434
Title: C20.HIN___serial Authored by : Mirek
HOMO: -8.928226 LUMO: -3.69881 [eV]
Chemical Potential = -6.313518 Hardness = 5.229416
Electrophicility index = 3.81118173964
Dipole Moment Average = 0.005001751217 [debye]
Dipole Moment X = -0.00198134676 [debye]
Dipole Moment Y = 0.001505226111 [debye]
Dipole Moment Z = 0.004338902466 [debye]
Electronic Energy = -421539.8634 [kCalories]
Nuclear Repulsion Energy = 363386.905 [kCalories]
Rms Gradient = 75.38793 [kCalories/angstrom]
Total Potential Energy = -58152.95839 [kCalories]
Publication: mirek-20150830145200
Title: Amidox Authored by : Mirek
HOMO: -9.197294 LUMO: -0.3744559 [eV]
Chemical Potential = -4.78587495 Hardness = 8.8228381
Electrophicility index = 1.29802897761
Dipole Moment Average = 4.820428904 [debye]
Dipole Moment X = 4.355100054 [debye]
Dipole Moment Y = -2.066310321 [debye]
Dipole Moment Z = -2.036547833e-005 [debye]
Electronic Energy = -278502.5364 [kCalories]
Nuclear Repulsion Energy = 219596.3242 [kCalories]
Rms Gradient = 0.09320702 [kCalories/angstrom]
Total Potential Energy = -58906.21218 [kCalories]
Publication: mirek-20150830145205
Title: Ammonium_ion Authored by : Mirek
Publication: mirek-20150830145207
Title: Anhydrite Authored by : Mirek
HOMO: -11.51253 LUMO: -1.370714 [eV]
Chemical Potential = -6.441622 Hardness = 10.141816
Electrophicility index = 2.04571321304
Dipole Moment Average = 0.4351729758 [debye]
Dipole Moment X = -0.3479268166 [debye]
Dipole Moment Y = -0.2613853289 [debye]
Dipole Moment Z = -0.0003988172274 [debye]
Electronic Energy = -97247.08143 [kCalories]
Nuclear Repulsion Energy = 63858.02964 [kCalories]
Rms Gradient = 0.08826997 [kCalories/angstrom]
Total Potential Energy = -33389.05179 [kCalories]
Publication: mirek-20150830145209
Title: Anhydrite1 Authored by : Mirek
HOMO: -11.51253 LUMO: -1.370714 [eV]
Chemical Potential = -6.441622 Hardness = 10.141816
Electrophicility index = 2.04571321304
Dipole Moment Average = 0.4351729758 [debye]
Dipole Moment X = -0.3479268166 [debye]
Dipole Moment Y = -0.2613853289 [debye]
Dipole Moment Z = -0.0003988172274 [debye]
Electronic Energy = -97247.08143 [kCalories]
Nuclear Repulsion Energy = 63858.02964 [kCalories]
Rms Gradient = 0.08826997 [kCalories/angstrom]
Total Potential Energy = -33389.05179 [kCalories]
Publication: mirek-20150830145213
Title: Anthracene Authored by : Mirek
HOMO: -8.248506 LUMO: -0.9698853 [eV]
Chemical Potential = -4.60919565 Hardness = 7.2786207
Electrophicility index = 1.45938945135
Dipole Moment Average = 0.003255020805 [debye]
Dipole Moment X = 7.815719612e-005 [debye]
Dipole Moment Y = -0.0008705239009 [debye]
Dipole Moment Z = -0.003135480829 [debye]
Electronic Energy = -248872.1003 [kCalories]
Nuclear Repulsion Energy = 207094.9589 [kCalories]
Rms Gradient = 0.08668109 [kCalories/angstrom]
Total Potential Energy = -41777.14145 [kCalories]
Publication: mirek-20150830145218
Title: Apatite Authored by : Mirek
HOMO: -6.436085 LUMO: -3.791714 [eV]
Chemical Potential = -5.1138995 Hardness = 2.644371
Electrophicility index = 4.94483718361
Dipole Moment Average = 31.92215018 [debye]
Dipole Moment X = -18.23269841 [debye]
Dipole Moment Y = -26.11626449 [debye]
Dipole Moment Z = 2.129110064 [debye]
Electronic Energy = -456779.486 [kCalories]
Nuclear Repulsion Energy = 354305.0194 [kCalories]
Rms Gradient = 41.49923 [kCalories/angstrom]
Total Potential Energy = -102474.4665 [kCalories]
Publication: mirek-20150830145220
Title: Arsenic Authored by : Mirek
HOMO: -6.836346 LUMO: -1.080304 [eV]
Chemical Potential = -3.958325 Hardness = 5.756042
Electrophicility index = 1.36103391928
Dipole Moment Average = 1.62756227e-007 [debye]
Dipole Moment X = -2.859564433e-011 [debye]
Dipole Moment Y = 1.627562245e-007 [debye]
Dipole Moment Z = 2.163396243e-012 [debye]
Electronic Energy = -10369.34486 [kCalories]
Nuclear Repulsion Energy = 5808.836766 [kCalories]
Rms Gradient = 18.36863 [kCalories/angstrom]
Total Potential Energy = -4560.508097 [kCalories]
Publication: mirek-20150830145223
Title: Aspartic_acid Authored by : Mirek
HOMO: -10.24246 LUMO: 0.1435229 [eV]
Chemical Potential = -5.04946855 Hardness = 10.3859829
Electrophicility index = 1.22747807708
Dipole Moment Average = 4.873761754 [debye]
Dipole Moment X = 3.876573741 [debye]
Dipole Moment Y = -1.709121788 [debye]
Dipole Moment Z = 2.40928047 [debye]
Electronic Energy = -188470.4526 [kCalories]
Nuclear Repulsion Energy = 144190.7342 [kCalories]
Rms Gradient = 0.09809899 [kCalories/angstrom]
Total Potential Energy = -44279.71838 [kCalories]
Publication: mirek-20150830145230
Title: Aspirochlorine Authored by : Mirek
HOMO: -9.252234 LUMO: -2.918111 [eV]
Chemical Potential = -6.0851725 Hardness = 6.334123
Electrophicility index = 2.92300325986
Dipole Moment Average = 3.192464836 [debye]
Dipole Moment X = -0.225340037 [debye]
Dipole Moment Y = -1.124227327 [debye]
Dipole Moment Z = 2.979457419 [debye]
Electronic Energy = -648929.9801 [kCalories]
Nuclear Repulsion Energy = 555863.2692 [kCalories]
Rms Gradient = 0.1043587 [kCalories/angstrom]
Total Potential Energy = -93066.71086 [kCalories]
Publication: mirek-20150830145238
Title: Barium_Chloride Authored by : Mirek
Publication: mirek-20150830145240
Title: Benzene Authored by : Mirek
HOMO: -9.751869 LUMO: 0.3964687 [eV]
Chemical Potential = -4.67770015 Hardness = 10.1483377
Electrophicility index = 1.078052354
Dipole Moment Average = 4.985166289e-006 [debye]
Dipole Moment X = -2.765430892e-006 [debye]
Dipole Moment Y = -4.147803625e-006 [debye]
Dipole Moment Z = -7.464036419e-016 [debye]
Electronic Energy = -73141.80531 [kCalories]
Nuclear Repulsion Energy = 54628.20452 [kCalories]
Rms Gradient = 0.08581148 [kCalories/angstrom]
Total Potential Energy = -18513.60079 [kCalories]
Publication: mirek-20150830145243
Title: Benzoic_acid Authored by : Mirek
HOMO: -10.345 LUMO: -0.6757172 [eV]
Chemical Potential = -5.5103586 Hardness = 9.6692828
Electrophicility index = 1.57012947747
Dipole Moment Average = 4.699250523 [debye]
Dipole Moment X = 2.666416854 [debye]
Dipole Moment Y = 3.869518916 [debye]
Dipole Moment Z = -9.933132012e-016 [debye]
Electronic Energy = -148124.2923 [kCalories]
Nuclear Repulsion Energy = 113322.4389 [kCalories]
Rms Gradient = 0.08935557 [kCalories/angstrom]
Total Potential Energy = -34801.85343 [kCalories]
Publication: mirek-20150830145245
Title: Benzoquinone Authored by : Mirek
HOMO: -10.92213 LUMO: -1.70718 [eV]
Chemical Potential = -6.314655 Hardness = 9.21495
Electrophicility index = 2.16359653438
Dipole Moment Average = 4.654083003e-005 [debye]
Dipole Moment X = 1.449939059e-005 [debye]
Dipole Moment Y = -4.422461455e-005 [debye]
Dipole Moment Z = -5.047435768e-013 [debye]
Electronic Energy = -119666.1716 [kCalories]
Nuclear Repulsion Energy = 88340.82031 [kCalories]
Rms Gradient = 0.08575771 [kCalories/angstrom]
Total Potential Energy = -31325.3513 [kCalories]
Publication: mirek-20150830145247
Title: Beta-Aminoisobutyric_acid Authored by : Mirek
HOMO: -9.879891 LUMO: 1.253514 [eV]
Chemical Potential = -4.3131885 Hardness = 11.133405
Electrophicility index = 0.835485416929
Dipole Moment Average = 4.961947122 [debye]
Dipole Moment X = 0.7406503288 [debye]
Dipole Moment Y = 1.07344815 [debye]
Dipole Moment Z = -4.787490512 [debye]
Electronic Energy = -130115.5977 [kCalories]
Nuclear Repulsion Energy = 98676.80633 [kCalories]
Rms Gradient = 0.217453 [kCalories/angstrom]
Total Potential Energy = -31438.79139 [kCalories]
Publication: mirek-20150830145252
Title: Borax Authored by : Mirek
Publication: mirek-20150830145253
Title: Boron_trifluoride Authored by : Mirek
HOMO: -16.59884 LUMO: 0.01143724 [eV]
Chemical Potential = -8.29370138 Hardness = 16.61027724
Electrophicility index = 2.07056997264
Dipole Moment Average = 1.359089911e-006 [debye]
Dipole Moment X = 3.136544066e-007 [debye]
Dipole Moment Y = 1.322401717e-006 [debye]
Dipole Moment Z = 3.163036579e-017 [debye]
Electronic Energy = -61905.96667 [kCalories]
Nuclear Repulsion Energy = 29723.28989 [kCalories]
Rms Gradient = 0.001277443 [kCalories/angstrom]
Total Potential Energy = -32182.67678 [kCalories]
Publication: mirek-20150830145254
Title: Calcium_sulfide Authored by : Mirek
HOMO: -9.681881 LUMO: -1.498207 [eV]
Chemical Potential = -5.590044 Hardness = 8.183674
Electrophicility index = 1.90920312331
Dipole Moment Average = 4.95678029 [debye]
Dipole Moment X = 2.360597094 [debye]
Dipole Moment Y = -4.358583739 [debye]
Dipole Moment Z = -4.448313009e-013 [debye]
Electronic Energy = -13021.80951 [kCalories]
Nuclear Repulsion Energy = 6627.059241 [kCalories]
Rms Gradient = 0.08953949 [kCalories/angstrom]
Total Potential Energy = -6394.750266 [kCalories]
Publication: mirek-20150830145258
Title: Camphor Authored by : Mirek
HOMO: -10.25581 LUMO: 0.9439438 [eV]
Chemical Potential = -4.6559331 Hardness = 11.1997538
Electrophicility index = 0.967776319854
Dipole Moment Average = 2.687424017 [debye]
Dipole Moment X = 0.07168631223 [debye]
Dipole Moment Y = -2.034765921 [debye]
Dipole Moment Z = 1.75409138 [debye]
Electronic Energy = -245193.7952 [kCalories]
Nuclear Repulsion Energy = 205388.2418 [kCalories]
Rms Gradient = 0.09554362 [kCalories/angstrom]
Total Potential Energy = -39805.55341 [kCalories]
Publication: mirek-20150830145303
Title: Captan Authored by : Mirek
HOMO: -9.262951 LUMO: -1.542345 [eV]
Chemical Potential = -5.402648 Hardness = 7.720606
Electrophicility index = 1.89030533432
Dipole Moment Average = 3.496585043 [debye]
Dipole Moment X = 0.2773660672 [debye]
Dipole Moment Y = 3.463146076 [debye]
Dipole Moment Z = 0.394707845 [debye]
Electronic Energy = -402522.3927 [kCalories]
Nuclear Repulsion Energy = 331607.4424 [kCalories]
Rms Gradient = 0.1027241 [kCalories/angstrom]
Total Potential Energy = -70914.95024 [kCalories]
Publication: mirek-20150830145304
Title: carbon_dioxide Authored by : Mirek
HOMO: -12.73519 LUMO: 1.035713 [eV]
Chemical Potential = -5.8497385 Hardness = 13.770903
Electrophicility index = 1.24245448967
Dipole Moment Average = 1.528116284e-006 [debye]
Dipole Moment X = -5.060159862e-015 [debye]
Dipole Moment Y = 1.528116284e-006 [debye]
Dipole Moment Z = -2.870803731e-016 [debye]
Electronic Energy = -31577.83171 [kCalories]
Nuclear Repulsion Energy = 15292.95619 [kCalories]
Rms Gradient = 0.02532944 [kCalories/angstrom]
Total Potential Energy = -16284.87552 [kCalories]
Publication: mirek-20150830145309
Title: Chlordane Authored by : Mirek
HOMO: -9.555122 LUMO: -0.5814995 [eV]
Chemical Potential = -5.06831075 Hardness = 8.9736225
Electrophicility index = 1.43129343019
Dipole Moment Average = 2.115278553 [debye]
Dipole Moment X = 1.057472226 [debye]
Dipole Moment Y = -0.2980903815 [debye]
Dipole Moment Z = -1.807566865 [debye]
Electronic Energy = -543651.4503 [kCalories]
Nuclear Repulsion Energy = 455774.0885 [kCalories]
Rms Gradient = 0.07476184 [kCalories/angstrom]
Total Potential Energy = -87877.36179 [kCalories]
Publication: mirek-20150830145311
Title: Chloromethane Authored by : Mirek
HOMO: -10.47695 LUMO: 1.328211 [eV]
Chemical Potential = -4.5743695 Hardness = 11.805161
Electrophicility index = 0.886258828767
Dipole Moment Average = 1.376373443 [debye]
Dipole Moment X = 1.468254307e-006 [debye]
Dipole Moment Y = 1.376373443 [debye]
Dipole Moment Z = -3.042803814e-006 [debye]
Electronic Energy = -21704.83382 [kCalories]
Nuclear Repulsion Energy = 10595.91981 [kCalories]
Rms Gradient = 0.0193465 [kCalories/angstrom]
Total Potential Energy = -11108.91401 [kCalories]
Publication: mirek-20150830145316
Title: Chrysene Authored by : Mirek
HOMO: -8.496375 LUMO: -0.7826394 [eV]
Chemical Potential = -4.6395072 Hardness = 7.7137356
Electrophicility index = 1.39524013883
Dipole Moment Average = 0.0001439754316 [debye]
Dipole Moment X = 7.961991094e-005 [debye]
Dipole Moment Y = -0.0001199564614 [debye]
Dipole Moment Z = -2.050547926e-007 [debye]
Electronic Energy = -363146.0139 [kCalories]
Nuclear Repulsion Energy = 309727.1897 [kCalories]
Rms Gradient = 0.09458454 [kCalories/angstrom]
Total Potential Energy = -53418.82413 [kCalories]
Publication: mirek-20150830145319
Title: Coumarin Authored by : Mirek
HOMO: -9.48797 LUMO: -0.9939112 [eV]
Chemical Potential = -5.2409406 Hardness = 8.4940588
Electrophicility index = 1.61686297561
Dipole Moment Average = 4.424272854 [debye]
Dipole Moment X = -2.970807482 [debye]
Dipole Moment Y = -3.253441224 [debye]
Dipole Moment Z = 0.404491531 [debye]
Electronic Energy = -192606.1538 [kCalories]
Nuclear Repulsion Energy = 152359.3987 [kCalories]
Rms Gradient = 0.09454935 [kCalories/angstrom]
Total Potential Energy = -40246.75516 [kCalories]
Publication: mirek-20150830145321
Title: Cyanogen Authored by : Mirek
HOMO: -12.871 LUMO: -0.4796167 [eV]
Chemical Potential = -6.67530835 Hardness = 12.3913833
Electrophicility index = 1.79801320356
Dipole Moment Average = 7.55696705e-015 [debye]
Dipole Moment X = -7.628510322e-016 [debye]
Dipole Moment Y = -6.175615574e-015 [debye]
Dipole Moment Z = 4.288074342e-015 [debye]
Electronic Energy = -31175.26105 [kCalories]
Nuclear Repulsion Energy = 18285.54867 [kCalories]
Rms Gradient = 0.008748476 [kCalories/angstrom]
Total Potential Energy = -12889.71239 [kCalories]
Publication: mirek-20150830145324
Title: Cyclohexane Authored by : Mirek
HOMO: -11.29172 LUMO: 3.477763 [eV]
Chemical Potential = -3.9069785 Hardness = 14.769483
Electrophicility index = 0.516757458587
Dipole Moment Average = 4.969993969e-005 [debye]
Dipole Moment X = -4.160107782e-006 [debye]
Dipole Moment Y = -3.006153662e-005 [debye]
Dipole Moment Z = -3.935837299e-005 [debye]
Electronic Energy = -98609.61266 [kCalories]
Nuclear Repulsion Energy = 77920.03008 [kCalories]
Rms Gradient = 0.07828329 [kCalories/angstrom]
Total Potential Energy = -20689.58258 [kCalories]
Publication: mirek-20150830145326
Title: Cyclopropane_carboxylic_acid Authored by : Mirek
HOMO: -11.15011 LUMO: 0.8996693 [eV]
Chemical Potential = -5.12522035 Hardness = 12.0497793
Electrophicility index = 1.0899736411
Dipole Moment Average = 4.435662576 [debye]
Dipole Moment X = 0.8021623028 [debye]
Dipole Moment Y = 3.980732149 [debye]
Dipole Moment Z = 1.784771606 [debye]
Electronic Energy = -95044.65658 [kCalories]
Nuclear Repulsion Energy = 68444.3615 [kCalories]
Rms Gradient = 0.1055405 [kCalories/angstrom]
Total Potential Energy = -26600.29507 [kCalories]
Publication: mirek-20150830145336
Title: Decachlorobiphenyl Authored by : Mirek
HOMO: -9.14766 LUMO: -1.488501 [eV]
Chemical Potential = -5.3180805 Hardness = 7.659159
Electrophicility index = 1.84628496448
Dipole Moment Average = 0.001049654997 [debye]
Dipole Moment X = -0.0005340819181 [debye]
Dipole Moment Y = 0.0009036216666 [debye]
Dipole Moment Z = -2.113888344e-008 [debye]
Electronic Energy = -632965.4978 [kCalories]
Nuclear Repulsion Energy = 527232.2068 [kCalories]
Rms Gradient = 0.08675137 [kCalories/angstrom]
Total Potential Energy = -105733.291 [kCalories]
Publication: mirek-20150830145342
Title: dechlorane Authored by : Mirek
HOMO: -10.50198 LUMO: -0.05391602 [eV]
Chemical Potential = -5.27794801 Hardness = 10.44806398
Electrophicility index = 1.33310512118
Dipole Moment Average = 3.201882627e-005 [debye]
Dipole Moment X = 2.378812314e-005 [debye]
Dipole Moment Y = -6.524310298e-007 [debye]
Dipole Moment Z = -2.142206263e-005 [debye]
Electronic Energy = -779136.7592 [kCalories]
Nuclear Repulsion Energy = 664219.5716 [kCalories]
Rms Gradient = 0.08085075 [kCalories/angstrom]
Total Potential Energy = -114917.1877 [kCalories]
Publication: mirek-20150830145352
Title: dechlorane_plus Authored by : Mirek
HOMO: -9.400353 LUMO: -0.4249145 [eV]
Chemical Potential = -4.91263375 Hardness = 8.9754385
Electrophicility index = 1.34444519684
Dipole Moment Average = 2.060098778 [debye]
Dipole Moment X = -0.2228502177 [debye]
Dipole Moment Y = 0.001394163976 [debye]
Dipole Moment Z = -2.048009476 [debye]
Electronic Energy = -1162797.505 [kCalories]
Nuclear Repulsion Energy = 1021737.837 [kCalories]
Rms Gradient = 0.07628625 [kCalories/angstrom]
Total Potential Energy = -141059.668 [kCalories]
Publication: mirek-20150830145356
Title: Dicamba Authored by : Mirek
HOMO: -9.415571 LUMO: -0.9220565 [eV]
Chemical Potential = -5.16881375 Hardness = 8.4935145
Electrophicility index = 1.57276682004
Dipole Moment Average = 5.522983218 [debye]
Dipole Moment X = 2.805034679 [debye]
Dipole Moment Y = 4.757638498 [debye]
Dipole Moment Z = 4.788480032e-006 [debye]
Electronic Energy = -292955.85 [kCalories]
Nuclear Repulsion Energy = 234049.9119 [kCalories]
Rms Gradient = 0.09284831 [kCalories/angstrom]
Total Potential Energy = -58905.93816 [kCalories]
Publication: mirek-20150830145357
Title: Dichloro-difluoro-methane Authored by : Mirek
HOMO: -11.32971 LUMO: -1.013046 [eV]
Chemical Potential = -6.171378 Hardness = 10.316664
Electrophicility index = 1.84584408385
Dipole Moment Average = 0.7944849871 [debye]
Dipole Moment X = 0.6486938984 [debye]
Dipole Moment Y = -0.4586966444 [debye]
Dipole Moment Z = 9.635588374e-005 [debye]
Electronic Energy = -91496.79903 [kCalories]
Nuclear Repulsion Energy = 53833.14936 [kCalories]
Rms Gradient = 0.0454135 [kCalories/angstrom]
Total Potential Energy = -37663.64967 [kCalories]
Publication: mirek-20150830145401
Title: Dichlorobiphenyl Authored by : Mirek
HOMO: -8.903377 LUMO: -0.6611986 [eV]
Chemical Potential = -4.7822878 Hardness = 8.2421784
Electrophicility index = 1.38739271902
Dipole Moment Average = 1.635503032 [debye]
Dipole Moment X = -0.8309208955 [debye]
Dipole Moment Y = 1.408701754 [debye]
Dipole Moment Z = 1.821374428e-015 [debye]
Electronic Energy = -275114.5447 [kCalories]
Nuclear Repulsion Energy = 224915.6783 [kCalories]
Rms Gradient = 0.09232936 [kCalories/angstrom]
Total Potential Energy = -50198.86646 [kCalories]
Publication: mirek-20150830145405
Title: Dichlorobiphenyl_pcb-4 Authored by : Mirek
HOMO: -8.903377 LUMO: -0.6611986 [eV]
Chemical Potential = -4.7822878 Hardness = 8.2421784
Electrophicility index = 1.38739271902
Dipole Moment Average = 1.635503032 [debye]
Dipole Moment X = -0.8309208955 [debye]
Dipole Moment Y = 1.408701754 [debye]
Dipole Moment Z = 1.821374428e-015 [debye]
Electronic Energy = -275114.5447 [kCalories]
Nuclear Repulsion Energy = 224915.6783 [kCalories]
Rms Gradient = 0.09232936 [kCalories/angstrom]
Total Potential Energy = -50198.86646 [kCalories]
Publication: mirek-20150830145407
Title: Dichloroethane Authored by : Mirek
HOMO: -10.67659 LUMO: 0.533146 [eV]
Chemical Potential = -5.071722 Hardness = 11.209736
Electrophicility index = 1.14732247242
Dipole Moment Average = 8.325587555e-006 [debye]
Dipole Moment X = 4.121702979e-014 [debye]
Dipole Moment Y = -7.022160631e-015 [debye]
Dipole Moment Z = 8.325587555e-006 [debye]
Electronic Energy = -56954.35733 [kCalories]
Nuclear Repulsion Energy = 35448.36965 [kCalories]
Rms Gradient = 0.06272618 [kCalories/angstrom]
Total Potential Energy = -21505.98768 [kCalories]
Publication: mirek-20150830145412
Title: Dieldrin Authored by : Mirek
HOMO: -9.388303 LUMO: -0.4462212 [eV]
Chemical Potential = -4.9172621 Hardness = 8.9420818
Electrophicility index = 1.35200432634
Dipole Moment Average = 0.1804682405 [debye]
Dipole Moment X = -0.1364946411 [debye]
Dipole Moment Y = -0.09436517794 [debye]
Dipole Moment Z = -0.07094513356 [debye]
Electronic Energy = -569299.0714 [kCalories]
Nuclear Repulsion Energy = 483145.608 [kCalories]
Rms Gradient = 0.07302859 [kCalories/angstrom]
Total Potential Energy = -86153.46335 [kCalories]
Publication: mirek-20150830145415
Title: Dinitrophenol Authored by : Mirek
HOMO: -7.458262 LUMO: -2.872773 [eV]
Chemical Potential = -5.1655175 Hardness = 4.585489
Electrophicility index = 2.90945753472
Dipole Moment Average = 10.58832202 [debye]
Dipole Moment X = 0.8948171655 [debye]
Dipole Moment Y = 10.48735455 [debye]
Dipole Moment Z = 1.152067627 [debye]
Electronic Energy = -293578.3276 [kCalories]
Nuclear Repulsion Energy = 233901.5071 [kCalories]
Rms Gradient = 0.1005995 [kCalories/angstrom]
Total Potential Energy = -59676.82041 [kCalories]
Publication: mirek-20150830145420
Title: Dioxin Authored by : Mirek
HOMO: -8.804977 LUMO: -0.7828101 [eV]
Chemical Potential = -4.79389355 Hardness = 8.0221669
Electrophicility index = 1.43236956144
Dipole Moment Average = 0.08705315827 [debye]
Dipole Moment X = -0.0100804711 [debye]
Dipole Moment Y = 0.0163450328 [debye]
Dipole Moment Z = 0.08490863542 [debye]
Electronic Energy = -425323.1814 [kCalories]
Nuclear Repulsion Energy = 348391.002 [kCalories]
Rms Gradient = 0.09987329 [kCalories/angstrom]
Total Potential Energy = -76932.17934 [kCalories]
Publication: mirek-20150830145425
Title: Diuron Authored by : Mirek
HOMO: -8.817803 LUMO: -0.1994854 [eV]
Chemical Potential = -4.5086442 Hardness = 8.6183176
Electrophicility index = 1.1793411119
Dipole Moment Average = 3.831854281 [debye]
Dipole Moment X = 1.593074962 [debye]
Dipole Moment Y = -3.483665303 [debye]
Dipole Moment Z = 0.09641292514 [debye]
Electronic Energy = -308678.057 [kCalories]
Nuclear Repulsion Energy = 251667.2945 [kCalories]
Rms Gradient = 0.09617404 [kCalories/angstrom]
Total Potential Energy = -57010.76243 [kCalories]
Publication: mirek-20150830145431
Title: Endrin Authored by : Mirek
HOMO: -9.267514 LUMO: -0.3185261 [eV]
Chemical Potential = -4.79302005 Hardness = 8.9489879
Electrophicility index = 1.28355527219
Dipole Moment Average = 1.469890843 [debye]
Dipole Moment X = 1.115952858 [debye]
Dipole Moment Y = -0.1804205267 [debye]
Dipole Moment Z = 0.9395087773 [debye]
Electronic Energy = -569889.8385 [kCalories]
Nuclear Repulsion Energy = 483745.9367 [kCalories]
Rms Gradient = 0.08581783 [kCalories/angstrom]
Total Potential Energy = -86143.9018 [kCalories]
Publication: mirek-20150830145437
Title: Epsomite Authored by : Mirek
HOMO: -10.6067 LUMO: -0.7558603 [eV]
Chemical Potential = -5.68128015 Hardness = 9.8508397
Electrophicility index = 1.63828389892
Dipole Moment Average = 10.77124173 [debye]
Dipole Moment X = 7.228256616 [debye]
Dipole Moment Y = -7.58974468 [debye]
Dipole Moment Z = -2.483491594 [debye]
Electronic Energy = -250024.4923 [kCalories]
Nuclear Repulsion Energy = 164243.3772 [kCalories]
Rms Gradient = 0.09870632 [kCalories/angstrom]
Total Potential Energy = -85781.11509 [kCalories]
Publication: mirek-20150830145439
Title: Ethanoic_acid Authored by : Mirek
HOMO: -11.26205 LUMO: 1.010354 [eV]
Chemical Potential = -5.125848 Hardness = 12.272404
Electrophicility index = 1.07046336313
Dipole Moment Average = 4.248330031 [debye]
Dipole Moment X = 4.242159832 [debye]
Dipole Moment Y = -0.2288842769 [debye]
Dipole Moment Z = 6.298025934e-006 [debye]
Electronic Energy = -56753.18515 [kCalories]
Nuclear Repulsion Energy = 36303.68033 [kCalories]
Rms Gradient = 0.09362753 [kCalories/angstrom]
Total Potential Energy = -20449.50482 [kCalories]
Publication: mirek-20150830145443
Title: Fluorene Authored by : Mirek
HOMO: -8.841824 LUMO: -0.3348936 [eV]
Chemical Potential = -4.5883588 Hardness = 8.5069304
Electrophicility index = 1.23740500319
Dipole Moment Average = 0.3658284906 [debye]
Dipole Moment X = 0.3657275287 [debye]
Dipole Moment Y = 0.00857353699 [debye]
Dipole Moment Z = 0.0005947566555 [debye]
Electronic Energy = -227660.3125 [kCalories]
Nuclear Repulsion Energy = 188606.4554 [kCalories]
Rms Gradient = 0.08466097 [kCalories/angstrom]
Total Potential Energy = -39053.85708 [kCalories]
Publication: mirek-20150830145445
Title: Formic_acid Authored by : Mirek
HOMO: -11.29427 LUMO: 1.061793 [eV]
Chemical Potential = -5.1162385 Hardness = 12.356063
Electrophicility index = 1.0592328798
Dipole Moment Average = 3.936046676 [debye]
Dipole Moment X = -1.558426753 [debye]
Dipole Moment Y = 3.614383695 [debye]
Dipole Moment Z = -5.653168265e-015 [debye]
Electronic Energy = -37864.56714 [kCalories]
Nuclear Repulsion Energy = 20867.44881 [kCalories]
Rms Gradient = 0.04945909 [kCalories/angstrom]
Total Potential Energy = -16997.11833 [kCalories]
Publication: mirek-20150830145450
Title: Heptachlor Authored by : Mirek
HOMO: -9.243802 LUMO: -0.3101562 [eV]
Chemical Potential = -4.7769791 Hardness = 8.9336458
Electrophicility index = 1.27716778976
Dipole Moment Average = 1.987638717 [debye]
Dipole Moment X = 0.4447078933 [debye]
Dipole Moment Y = 1.84171737 [debye]
Dipole Moment Z = 0.600849139 [debye]
Electronic Energy = -482999.2718 [kCalories]
Nuclear Repulsion Energy = 402808.1312 [kCalories]
Rms Gradient = 0.0923067 [kCalories/angstrom]
Total Potential Energy = -80191.14063 [kCalories]
Publication: mirek-20150830145525
Title: Mecoprop Authored by : Mirek
HOMO: -9.088883 LUMO: -0.06732137 [eV]
Chemical Potential = -4.578102185 Hardness = 9.02156163
Electrophicility index = 1.16160707402
Dipole Moment Average = 4.185996219 [debye]
Dipole Moment X = 0.5575700327 [debye]
Dipole Moment Y = 2.303393331 [debye]
Dipole Moment Z = 3.450515783 [debye]
Electronic Energy = -321352.2638 [kCalories]
Nuclear Repulsion Energy = 262493.9026 [kCalories]
Rms Gradient = 0.09425779 [kCalories/angstrom]
Total Potential Energy = -58858.36117 [kCalories]
Publication: mirek-20150830145532
Title: Methoxychlor Authored by : Mirek
HOMO: -9.110897 LUMO: -0.07996555 [eV]
Chemical Potential = -4.595431275 Hardness = 9.03093145
Electrophicility index = 1.1692032389
Dipole Moment Average = 2.730153853 [debye]
Dipole Moment X = 2.07130533 [debye]
Dipole Moment Y = -0.07968263716 [debye]
Dipole Moment Z = 1.776818778 [debye]
Electronic Energy = -573990.7125 [kCalories]
Nuclear Repulsion Energy = 489511.2797 [kCalories]
Rms Gradient = 0.09612338 [kCalories/angstrom]
Total Potential Energy = -84479.43276 [kCalories]
Publication: mirek-20150830145537
Title: Mirex Authored by : Mirek
HOMO: -10.5028 LUMO: -0.05435508 [eV]
Chemical Potential = -5.27857754 Hardness = 10.44844492
Electrophicility index = 1.33337453847
Dipole Moment Average = 6.854587764e-006 [debye]
Dipole Moment X = -3.067208267e-006 [debye]
Dipole Moment Y = 1.087305034e-006 [debye]
Dipole Moment Z = 6.032857915e-006 [debye]
Electronic Energy = -779121.4672 [kCalories]
Nuclear Repulsion Energy = 664204.28 [kCalories]
Rms Gradient = 0.1034143 [kCalories/angstrom]
Total Potential Energy = -114917.1872 [kCalories]
Publication: mirek-20150830145550
Title: n-pentacosane Authored by : Mirek
HOMO: -11.26411 LUMO: 3.025699 [eV]
Chemical Potential = -4.1192055 Hardness = 14.289809
Electrophicility index = 0.593704714711
Dipole Moment Average = 0.0009833352328 [debye]
Dipole Moment X = -0.0008028133045 [debye]
Dipole Moment Y = -0.0005678370818 [debye]
Dipole Moment Z = -1.635119849e-007 [debye]
Electronic Energy = -692192.8742 [kCalories]
Nuclear Repulsion Energy = 605265.5079 [kCalories]
Rms Gradient = 0.09834775 [kCalories/angstrom]
Total Potential Energy = -86927.36632 [kCalories]
Publication: mirek-20150830145554
Title: Niter Authored by : Mirek
Publication: mirek-20150830145556
Title: Nitrate_Ion Authored by : Mirek
Publication: mirek-20150830145558
Title: Nitric_Acid Authored by : Mirek
Publication: mirek-20150830145601
Title: Nitrogen_dioxide Authored by : Mirek
Publication: mirek-20150830145603
Title: Nitrophenol Authored by : Mirek
Publication: mirek-20150830145609
Title: Oxychlordane Authored by : Mirek
HOMO: -9.453443 LUMO: -0.5123295 [eV]
Chemical Potential = -4.98288625 Hardness = 8.9411135
Electrophicility index = 1.38848228358
Dipole Moment Average = 3.782736946 [debye]
Dipole Moment X = 0.024390867 [debye]
Dipole Moment Y = 3.699428871 [debye]
Dipole Moment Z = -0.7891323815 [debye]
Electronic Energy = -588588.2168 [kCalories]
Nuclear Repulsion Energy = 494705.9461 [kCalories]
Rms Gradient = 0.09891746 [kCalories/angstrom]
Total Potential Energy = -93882.27068 [kCalories]
Publication: mirek-20150830145611
Title: p-cresol Authored by : Mirek
HOMO: -8.953165 LUMO: 0.322412 [eV]
Chemical Potential = -4.3153765 Hardness = 9.275577
Electrophicility index = 1.00384452292
Dipole Moment Average = 1.178933986 [debye]
Dipole Moment X = 0.1691065996 [debye]
Dipole Moment Y = -1.166742603 [debye]
Dipole Moment Z = 1.21248684e-006 [debye]
Electronic Energy = -125435.2836 [kCalories]
Nuclear Repulsion Energy = 96692.26856 [kCalories]
Rms Gradient = 0.08382586 [kCalories/angstrom]
Total Potential Energy = -28743.01505 [kCalories]
Publication: mirek-20150830145614
Title: Pentachlorophenol Authored by : Mirek
HOMO: -9.136319 LUMO: -0.7894072 [eV]
Chemical Potential = -4.9628631 Hardness = 8.3469118
Electrophicility index = 1.47539657418
Dipole Moment Average = 1.102956285 [debye]
Dipole Moment X = 0.06171673641 [debye]
Dipole Moment Y = -1.101228229 [debye]
Dipole Moment Z = -3.682338278e-015 [debye]
Electronic Energy = -261582.4089 [kCalories]
Nuclear Repulsion Energy = 201545.2113 [kCalories]
Rms Gradient = 0.09610256 [kCalories/angstrom]
Total Potential Energy = -60037.19768 [kCalories]
Publication: mirek-20150830145619
Title: Phenanthrene Authored by : Mirek
HOMO: -8.740796 LUMO: -0.5345121 [eV]
Chemical Potential = -4.63765405 Hardness = 8.2062839
Electrophicility index = 1.31044912347
Dipole Moment Average = 0.01530278378 [debye]
Dipole Moment X = -0.007656677859 [debye]
Dipole Moment Y = 0.01324954624 [debye]
Dipole Moment Z = 1.07869417e-015 [debye]
Electronic Energy = -251638.6221 [kCalories]
Nuclear Repulsion Energy = 209854.8439 [kCalories]
Rms Gradient = 0.09209381 [kCalories/angstrom]
Total Potential Energy = -41783.77811 [kCalories]
Publication: mirek-20150830145620
Title: Phosgene Authored by : Mirek
HOMO: -11.22697 LUMO: -0.7747594 [eV]
Chemical Potential = -6.0008647 Hardness = 10.4522106
Electrophicility index = 1.7226201483
Dipole Moment Average = 1.222451347 [debye]
Dipole Moment X = 1.058675366 [debye]
Dipole Moment Y = -0.6112231725 [debye]
Dipole Moment Z = 8.403869426e-016 [debye]
Electronic Energy = -54138.78063 [kCalories]
Nuclear Repulsion Energy = 30026.70379 [kCalories]
Rms Gradient = 0.1521825 [kCalories/angstrom]
Total Potential Energy = -24112.07684 [kCalories]
Publication: mirek-20150830145622
Title: Phosphine Authored by : Mirek
HOMO: -7.411802 LUMO: 4.018064 [eV]
Chemical Potential = -1.696869 Hardness = 11.429866
Electrophicility index = 0.125957924754
Dipole Moment Average = 2.064683263e-006 [debye]
Dipole Moment X = 8.556034245e-007 [debye]
Dipole Moment Y = -9.576441167e-007 [debye]
Dipole Moment Z = 1.616718126e-006 [debye]
Electronic Energy = -10763.0925 [kCalories]
Nuclear Repulsion Energy = 6202.111378 [kCalories]
Rms Gradient = 0.01529717 [kCalories/angstrom]
Total Potential Energy = -4560.981125 [kCalories]
Publication: mirek-20150830145624
Title: Phosphorus_pentachloride Authored by : Mirek
HOMO: -11.85877 LUMO: -4.1683 [eV]
Chemical Potential = -8.013535 Hardness = 7.69047
Electrophicility index = 4.17508573574
Dipole Moment Average = 2.536578783e-006 [debye]
Dipole Moment X = 3.391269794e-008 [debye]
Dipole Moment Y = 2.535096228e-006 [debye]
Dipole Moment Z = 7.980581443e-008 [debye]
Electronic Energy = -112086.3816 [kCalories]
Nuclear Repulsion Energy = 72691.20985 [kCalories]
Rms Gradient = 0.05890641 [kCalories/angstrom]
Total Potential Energy = -39395.1717 [kCalories]
Publication: mirek-20150830145628
Title: ppDDE Authored by : Mirek
HOMO: -8.886639 LUMO: -1.103479 [eV]
Chemical Potential = -4.995059 Hardness = 7.78316
Electrophicility index = 1.60285889109
Dipole Moment Average = 0.3453308289 [debye]
Dipole Moment X = -0.002806184844 [debye]
Dipole Moment Y = -0.345319427 [debye]
Dipole Moment Z = -3.757810426e-015 [debye]
Electronic Energy = -409489.16 [kCalories]
Nuclear Repulsion Energy = 339239.6496 [kCalories]
Rms Gradient = 0.0732738 [kCalories/angstrom]
Total Potential Energy = -70249.51042 [kCalories]
Publication: mirek-20150830145635
Title: Prometone Authored by : Mirek
HOMO: -9.107106 LUMO: -0.0329733 [eV]
Chemical Potential = -4.57003965 Hardness = 9.0741327
Electrophicility index = 1.15081314617
Dipole Moment Average = 2.09434405 [debye]
Dipole Moment X = -2.039348938 [debye]
Dipole Moment Y = 0.4756104443 [debye]
Dipole Moment Z = 0.03357997269 [debye]
Electronic Energy = -406280.8594 [kCalories]
Nuclear Repulsion Energy = 346699.7887 [kCalories]
Rms Gradient = 0.08422358 [kCalories/angstrom]
Total Potential Energy = -59581.07074 [kCalories]
Publication: mirek-20150830145649
Title: Rotenone Authored by : Mirek
HOMO: -9.091397 LUMO: -0.7926957 [eV]
Chemical Potential = -4.94204635 Hardness = 8.2987013
Electrophicility index = 1.47154483832
Dipole Moment Average = 6.802722114 [debye]
Dipole Moment X = -2.40492575 [debye]
Dipole Moment Y = -6.337336277 [debye]
Dipole Moment Z = 0.5757857321 [debye]
Electronic Energy = -906833.1187 [kCalories]
Nuclear Repulsion Energy = 795692.2854 [kCalories]
Rms Gradient = 0.09861735 [kCalories/angstrom]
Total Potential Energy = -111140.8334 [kCalories]
Publication: mirek-20150830145659
Title: Strychnine Authored by : Mirek
HOMO: -8.722377 LUMO: 0.02992072 [eV]
Chemical Potential = -4.34622814 Hardness = 8.75229772
Electrophicility index = 1.07912799868
Dipole Moment Average = 2.82017014 [debye]
Dipole Moment X = 0.9268625957 [debye]
Dipole Moment Y = -2.171397727 [debye]
Dipole Moment Z = -1.542503569 [debye]
Electronic Energy = -774465.7216 [kCalories]
Nuclear Repulsion Energy = 688494.4755 [kCalories]
Rms Gradient = 0.09973995 [kCalories/angstrom]
Total Potential Energy = -85971.24613 [kCalories]
Publication: mirek-20150830145701
Title: Sulfuric_Acid Authored by : Mirek
HOMO: -12.45763 LUMO: -0.02896369 [eV]
Chemical Potential = -6.243296845 Hardness = 12.42866631
Electrophicility index = 1.56809888216
Dipole Moment Average = 0.4520555842 [debye]
Dipole Moment X = 0.3691026825 [debye]
Dipole Moment Y = 0.2609932195 [debye]
Dipole Moment Z = 1.800756106e-005 [debye]
Electronic Energy = -92603.57252 [kCalories]
Nuclear Repulsion Energy = 60487.77432 [kCalories]
Rms Gradient = 0.05498778 [kCalories/angstrom]
Total Potential Energy = -32115.7982 [kCalories]
Publication: mirek-20150830145706
Title: Tetrachloro-dibenzo-p-dioxin Authored by : Mirek
HOMO: -8.866381 LUMO: -0.7075543 [eV]
Chemical Potential = -4.78696765 Hardness = 8.1588267
Electrophicility index = 1.40431094597
Dipole Moment Average = 1.597969705 [debye]
Dipole Moment X = 0.7946683468 [debye]
Dipole Moment Y = -1.278396413 [debye]
Dipole Moment Z = -0.5363879275 [debye]
Electronic Energy = -438285.3853 [kCalories]
Nuclear Repulsion Energy = 361357.0118 [kCalories]
Rms Gradient = 0.09990978 [kCalories/angstrom]
Total Potential Energy = -76928.37357 [kCalories]
Publication: mirek-20150830145708
Title: Thiourea Authored by : Mirek
HOMO: -8.618625 LUMO: -0.2702875 [eV]
Chemical Potential = -4.44445625 Hardness = 8.3483375
Electrophicility index = 1.18306137948
Dipole Moment Average = 6.26338613 [debye]
Dipole Moment X = -5.424252095 [debye]
Dipole Moment Y = -3.131692038 [debye]
Dipole Moment Z = -1.271381126e-013 [debye]
Electronic Energy = -49388.34091 [kCalories]
Nuclear Repulsion Energy = 33471.82713 [kCalories]
Rms Gradient = 0.02512716 [kCalories/angstrom]
Total Potential Energy = -15916.51378 [kCalories]
Publication: mirek-20150830145714
Title: Toxaphene Authored by : Mirek
HOMO: -10.09143 LUMO: -0.05528923 [eV]
Chemical Potential = -5.073359615 Hardness = 10.03614077
Electrophicility index = 1.28231450579
Dipole Moment Average = 2.251006468 [debye]
Dipole Moment X = 1.467167109 [debye]
Dipole Moment Y = -1.187933415 [debye]
Dipole Moment Z = 1.226077076 [debye]
Electronic Energy = -578980.9826 [kCalories]
Nuclear Repulsion Energy = 490399.0924 [kCalories]
Rms Gradient = 0.08750315 [kCalories/angstrom]
Total Potential Energy = -88581.89022 [kCalories]
Publication: mirek-20150830145719
Title: trans-Chlordane Authored by : Mirek
HOMO: -9.55709 LUMO: -0.5814701 [eV]
Chemical Potential = -5.06928005 Hardness = 8.9756199
Electrophicility index = 1.43152230774
Dipole Moment Average = 2.11569304 [debye]
Dipole Moment X = 1.058245153 [debye]
Dipole Moment Y = -0.2969542957 [debye]
Dipole Moment Z = -1.807786597 [debye]
Electronic Energy = -543647.3669 [kCalories]
Nuclear Repulsion Energy = 455770.0065 [kCalories]
Rms Gradient = 0.09545361 [kCalories/angstrom]
Total Potential Energy = -87877.36034 [kCalories]
Publication: mirek-20150830145724
Title: Tridecane Authored by : Mirek
HOMO: -11.26528 LUMO: 3.119225 [eV]
Chemical Potential = -4.0730275 Hardness = 14.384505
Electrophicility index = 0.576646642194
Dipole Moment Average = 0.001236744155 [debye]
Dipole Moment X = -0.001010200615 [debye]
Dipole Moment Y = -0.0007134639371 [debye]
Dipole Moment Z = -1.828576881e-007 [debye]
Electronic Energy = -289248.2536 [kCalories]
Nuclear Repulsion Energy = 243703.039 [kCalories]
Rms Gradient = 0.1003777 [kCalories/angstrom]
Total Potential Energy = -45545.21456 [kCalories]
Publication: mirek-20150830145729
Title: Urea_nitrate Authored by : Mirek
Publication: ostlund-20150908160055
Title: Amidox Authored by : ostlund
HOMO: -0.2709677 LUMO: 0.2171495 [eV]
Chemical Potential = -0.0269091 Hardness = 0.4881172
Electrophicility index = 0.000741727256087
Dipole Moment Average = 5.26089349 [debye]
Dipole Moment X = 3.913766994 [debye]
Dipole Moment Y = -3.515597848 [debye]
Dipole Moment Z = -2.167211516e-005 [debye]
Electronic Energy = -1485434.332 [kCalories]
Nuclear Repulsion Energy = 585987.7931 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -899446.5393 [kCalories]
Publication: ostlund-20150908160112
Title: Anthracene Authored by : ostlund
HOMO: -0.1923504 LUMO: 0.1678887 [eV]
Chemical Potential = -0.01223085 Hardness = 0.3602391
Electrophicility index = 0.000207631114616
Dipole Moment Average = 0.001906725194 [debye]
Dipole Moment X = 0.0002981287791 [debye]
Dipole Moment Y = -0.001130156744 [debye]
Dipole Moment Z = -0.00150647467 [debye]
Electronic Energy = -814360.4262 [kCalories]
Nuclear Repulsion Energy = 482114.1778 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -332246.2484 [kCalories]
Publication: ostlund-20150908160120
Title: Aspartic_acid Authored by : ostlund
HOMO: -0.3150999 LUMO: 0.2743879 [eV]
Chemical Potential = -0.020356 Hardness = 0.5894878
Electrophicility index = 0.000351463368708
Dipole Moment Average = 4.018178302 [debye]
Dipole Moment X = 3.164611638 [debye]
Dipole Moment Y = -1.666137456 [debye]
Dipole Moment Z = 1.831659363 [debye]
Electronic Energy = -610872.3962 [kCalories]
Nuclear Repulsion Energy = 295391.3791 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -315481.0171 [kCalories]
Publication: ostlund-20150911181803
Title: Acetic_Acid Authored by : ostlund
HOMO: -0.437589 LUMO: 0.1855526 [eV]
Chemical Potential = -0.1260182 Hardness = 0.6231416
Electrophicility index = 0.012742358022
Dipole Moment Average = 4.972478757 [debye]
Dipole Moment X = 4.956710742 [debye]
Dipole Moment Y = -0.395681199 [debye]
Dipole Moment Z = 1.586802502e-006 [debye]
Electronic Energy = -218060.9582 [kCalories]
Nuclear Repulsion Energy = 75916.75418 [kCalories]
Rms Gradient = 0.07798772 [kCalories/angstrom]
Total Potential Energy = -142144.2041 [kCalories]
Publication: ostlund-20150911181820
Title: Acetonitrile Authored by : ostlund
HOMO: -0.4637939 LUMO: 0.2194896 [eV]
Chemical Potential = -0.12215215 Hardness = 0.6832835
Electrophicility index = 0.0109187092544
Dipole Moment Average = 3.882857168 [debye]
Dipole Moment X = 1.065532721e-006 [debye]
Dipole Moment Y = 3.882857168 [debye]
Dipole Moment Z = -2.614853728e-006 [debye]
Electronic Energy = -119313.8628 [kCalories]
Nuclear Repulsion Energy = 36989.75574 [kCalories]
Rms Gradient = 0.09205415 [kCalories/angstrom]
Total Potential Energy = -82324.10707 [kCalories]
Publication: ostlund-20150911183018
Title: Acenaphthylene Authored by : ostlund
HOMO: -0.3070812 LUMO: 0.05815213 [eV]
Chemical Potential = -0.124464535 Hardness = 0.36523333
Electrophicility index = 0.0212075667803
Dipole Moment Average = 0.2138583646 [debye]
Dipole Moment X = -0.177179905 [debye]
Dipole Moment Y = 0.1197585411 [debye]
Dipole Moment Z = 0.0007570900472 [debye]
Electronic Energy = -672269.1961 [kCalories]
Nuclear Repulsion Energy = 385808.9578 [kCalories]
Rms Gradient = 0.07887367 [kCalories/angstrom]
Total Potential Energy = -286460.2383 [kCalories]
Publication: ostlund-20150911183144
Title: Acrylamide Authored by : ostlund
HOMO: -0.39086 LUMO: 0.1172428 [eV]
Chemical Potential = -0.1368086 Hardness = 0.5081028
Electrophicility index = 0.0184181164067
Dipole Moment Average = 4.29142759 [debye]
Dipole Moment X = 0.7822062215 [debye]
Dipole Moment Y = 4.219538386 [debye]
Dipole Moment Z = -1.815014809e-005 [debye]
Electronic Energy = -256062.342 [kCalories]
Nuclear Repulsion Energy = 102671.1384 [kCalories]
Rms Gradient = 0.05623354 [kCalories/angstrom]
Total Potential Energy = -153391.2037 [kCalories]
Publication: mirek-20150620164140
Title: Ampicillin_in_Water.hin___serial Authored by : Mirek
HOMO: -9.891647 LUMO: -0.7055499 [eV]
Chemical Potential = -5.29859845 Hardness = 9.1860971
Electrophicility index = 1.52813241732
Dipole Moment Average = 16.35915615 [debye]
Dipole Moment X = -9.308557479 [debye]
Dipole Moment Y = -9.119240419 [debye]
Dipole Moment Z = 9.890005151 [debye]
Electronic Energy = -5322336.311 [kCalories]
Nuclear Repulsion Energy = 4922027.672 [kCalories]
Rms Gradient = 5.870621 [kCalories/angstrom]
Total Potential Energy = -400308.6394 [kCalories]
Publication: mirek-20150620164231
Title: Ampicillin_in_Water_L.hin___serial Authored by : Mirek
Publication: mirek-20150620164344
Title: acetic.hin___serial Authored by : Mirek
HOMO: -11.15122 LUMO: 1.051919 [eV]
Chemical Potential = -5.0496505 Hardness = 12.203139
Electrophicility index = 1.04477094673
Dipole Moment Average = 3.8567225 [debye]
Dipole Moment X = -3.84748062 [debye]
Dipole Moment Y = 0.2668357633 [debye]
Dipole Moment Z = -4.875106004e-006 [debye]
Electronic Energy = -56618.6645 [kCalories]
Nuclear Repulsion Energy = 36183.39012 [kCalories]
Rms Gradient = 0.09576928 [kCalories/angstrom]
Total Potential Energy = -20435.27438 [kCalories]
Publication: mirek-20150620164346
Title: ammonia_base.hin___serial Authored by : Mirek
HOMO: -9.696116 LUMO: 3.334338 [eV]
Chemical Potential = -3.180889 Hardness = 13.030454
Electrophicility index = 0.388246442922
Dipole Moment Average = 1.551207928 [debye]
Dipole Moment X = 0.7312513837 [debye]
Dipole Moment Y = 0.5170749647 [debye]
Dipole Moment Z = 1.2665508 [debye]
Electronic Energy = -9069.599066 [kCalories]
Nuclear Repulsion Energy = 4258.122059 [kCalories]
Rms Gradient = 0.007382375 [kCalories/angstrom]
Total Potential Energy = -4811.477007 [kCalories]
Publication: mirek-20150620164457
Title: Ampicillin_in_Water.hin___serial Authored by : Mirek
HOMO: -9.891647 LUMO: -0.7055499 [eV]
Chemical Potential = -5.29859845 Hardness = 9.1860971
Electrophicility index = 1.52813241732
Dipole Moment Average = 16.35915615 [debye]
Dipole Moment X = -9.308557479 [debye]
Dipole Moment Y = -9.119240419 [debye]
Dipole Moment Z = 9.890005151 [debye]
Electronic Energy = -5322336.311 [kCalories]
Nuclear Repulsion Energy = 4922027.672 [kCalories]
Rms Gradient = 5.870621 [kCalories/angstrom]
Total Potential Energy = -400308.6394 [kCalories]
Publication: mirek-20150620164505
Title: Betacyanin.hin___serial Authored by : Mirek
HOMO: -8.629818 LUMO: -0.8748802 [eV]
Chemical Potential = -4.7523491 Hardness = 7.7549378
Electrophicility index = 1.45615751865
Dipole Moment Average = 7.148237687 [debye]
Dipole Moment X = -5.817717147 [debye]
Dipole Moment Y = -3.841687303 [debye]
Dipole Moment Z = -1.578894518 [debye]
Electronic Energy = -2472979.334 [kCalories]
Nuclear Repulsion Energy = 2242756.596 [kCalories]
Rms Gradient = 2.303051 [kCalories/angstrom]
Total Potential Energy = -230222.7375 [kCalories]
Publication: mirek-20150620164511
Title: bisphenol_a.hin___serial Authored by : Mirek
HOMO: -8.973244 LUMO: 0.2702707 [eV]
Chemical Potential = -4.35148665 Hardness = 9.2435147
Electrophicility index = 1.02425520377
Dipole Moment Average = 1.560956525 [debye]
Dipole Moment X = 1.274514244 [debye]
Dipole Moment Y = -0.9012206817 [debye]
Dipole Moment Z = 3.345289916e-006 [debye]
Electronic Energy = -391364.0734 [kCalories]
Nuclear Repulsion Energy = 331160.3013 [kCalories]
Rms Gradient = 0.09804142 [kCalories/angstrom]
Total Potential Energy = -60203.77212 [kCalories]
Publication: mirek-20150620164526
Title: Cholecalciferol.hin___serial Authored by : Mirek
HOMO: -9.381192 LUMO: 0.4821108 [eV]
Chemical Potential = -4.4495406 Hardness = 9.8633028
Electrophicility index = 1.0036400561
Dipole Moment Average = 1.558413095 [debye]
Dipole Moment X = 0.1300944878 [debye]
Dipole Moment Y = 0.9741068613 [debye]
Dipole Moment Z = 1.209480311 [debye]
Electronic Energy = -966741.221 [kCalories]
Nuclear Repulsion Energy = 870495.1294 [kCalories]
Rms Gradient = 0.09939789 [kCalories/angstrom]
Total Potential Energy = -96246.09154 [kCalories]
Publication: mirek-20150620164533
Title: chrysene.hin___serial Authored by : Mirek
HOMO: -8.237081 LUMO: -1.024919 [eV]
Chemical Potential = -4.631 Hardness = 7.212162
Electrophicility index = 1.4868052742
Dipole Moment Average = 9.276041905e-006 [debye]
Dipole Moment X = 9.247627754e-006 [debye]
Dipole Moment Y = -7.254768366e-007 [debye]
Dipole Moment Z = 4.207788246e-009 [debye]
Electronic Energy = -365392.0405 [kCalories]
Nuclear Repulsion Energy = 311984.1529 [kCalories]
Rms Gradient = 22.46604 [kCalories/angstrom]
Total Potential Energy = -53407.88761 [kCalories]
Publication: mirek-20150620164547
Title: cluster_1.hin___serial Authored by : Mirek
HOMO: -11.61387 LUMO: 0.6278634 [eV]
Chemical Potential = -5.4930033 Hardness = 12.2417334
Electrophicility index = 1.23238614451
Dipole Moment Average = 5.155783836 [debye]
Dipole Moment X = 3.318756068 [debye]
Dipole Moment Y = 0.08637722639 [debye]
Dipole Moment Z = -3.944680481 [debye]
Electronic Energy = -1407358.823 [kCalories]
Nuclear Repulsion Energy = 1220148.811 [kCalories]
Rms Gradient = 34.96074 [kCalories/angstrom]
Total Potential Energy = -187210.0118 [kCalories]
Publication: mirek-20150620164556
Title: cluster_f_3A.hin___serial Authored by : Mirek
Publication: mirek-20150620164559
Title: cluster_f_4A.hin___serial Authored by : Mirek
Publication: mirek-20150620164602
Title: cluster_f_5A.hin___serial Authored by : Mirek
Publication: mirek-20150620164606
Title: cluster_f_6A.hin___serial Authored by : Mirek
Publication: mirek-20150620164612
Title: cluster_f_8A.hin___serial Authored by : Mirek
Publication: mirek-20150620164617
Title: copper_chloride.hin___serial Authored by : Mirek
HOMO: -16.43573 LUMO: -5.716182 [eV]
Chemical Potential = -11.075956 Hardness = 10.719548
Electrophicility index = 5.72210700087
Dipole Moment Average = 0.460086712 [debye]
Dipole Moment X = -3.758118052e-015 [debye]
Dipole Moment Y = 0.460086712 [debye]
Dipole Moment Z = -4.459576227e-016 [debye]
Electronic Energy = -45504.39897 [kCalories]
Nuclear Repulsion Energy = 11178.92069 [kCalories]
Rms Gradient = 9.223271 [kCalories/angstrom]
Total Potential Energy = -34325.47828 [kCalories]
Publication: mirek-20150620164619
Title: copper_sulfide.hin___serial Authored by : Mirek
HOMO: -15.09944 LUMO: -10.51483 [eV]
Chemical Potential = -12.807135 Hardness = 4.58461
Electrophicility index = 17.8884034747
Dipole Moment Average = 0.002442387631 [debye]
Dipole Moment X = 5.471090886e-006 [debye]
Dipole Moment Y = 0.002442366066 [debye]
Dipole Moment Z = -8.683839335e-006 [debye]
Electronic Energy = -55602.5297 [kCalories]
Nuclear Repulsion Energy = 20038.35763 [kCalories]
Rms Gradient = 98.58717 [kCalories/angstrom]
Total Potential Energy = -35564.17207 [kCalories]
Publication: mirek-20150620164621
Title: cubane.hin___serial Authored by : Mirek
HOMO: -9.381874 LUMO: -5.211816 [eV]
Chemical Potential = -7.296845 Hardness = 4.170058
Electrophicility index = 6.38407750612
Dipole Moment Average = 0.002505004611 [debye]
Dipole Moment X = -0.001578367854 [debye]
Dipole Moment Y = -0.001250408087 [debye]
Dipole Moment Z = 0.001490061285 [debye]
Electronic Energy = -87760.02922 [kCalories]
Nuclear Repulsion Energy = 66575.84637 [kCalories]
Rms Gradient = 51.52501 [kCalories/angstrom]
Total Potential Energy = -21184.18285 [kCalories]
Publication: mirek-20150620164622
Title: cu_cl.hin___serial Authored by : Mirek
HOMO: -16.43573 LUMO: -5.716182 [eV]
Chemical Potential = -11.075956 Hardness = 10.719548
Electrophicility index = 5.72210700087
Dipole Moment Average = 0.460086712 [debye]
Dipole Moment X = -3.758118052e-015 [debye]
Dipole Moment Y = 0.460086712 [debye]
Dipole Moment Z = -4.459576227e-016 [debye]
Electronic Energy = -45504.39897 [kCalories]
Nuclear Repulsion Energy = 11178.92069 [kCalories]
Rms Gradient = 9.223271 [kCalories/angstrom]
Total Potential Energy = -34325.47828 [kCalories]
Publication: mirek-20150620164624
Title: dimethyl_ether.hin___serial Authored by : Mirek
HOMO: -10.7897 LUMO: 3.042142 [eV]
Chemical Potential = -3.873779 Hardness = 13.831842
Electrophicility index = 0.542449940537
Dipole Moment Average = 1.383431457 [debye]
Dipole Moment X = -1.129565466 [debye]
Dipole Moment Y = -0.7987267721 [debye]
Dipole Moment Z = 9.063850357e-009 [debye]
Electronic Energy = -40955.42733 [kCalories]
Nuclear Repulsion Energy = 26584.0789 [kCalories]
Rms Gradient = 6.505724 [kCalories/angstrom]
Total Potential Energy = -14371.34842 [kCalories]
Publication: mirek-20150620164636
Title: Epigallocatechin_gallate.hin___serial Authored by : Mirek
HOMO: -8.98364 LUMO: -0.6462407 [eV]
Chemical Potential = -4.81494035 Hardness = 8.3373993
Electrophicility index = 1.39034066499
Dipole Moment Average = 5.805856118 [debye]
Dipole Moment X = 1.696961123 [debye]
Dipole Moment Y = 2.958931051 [debye]
Dipole Moment Z = -4.698192764 [debye]
Electronic Energy = -1158296.772 [kCalories]
Nuclear Repulsion Energy = 1017314.868 [kCalories]
Rms Gradient = 9.447737 [kCalories/angstrom]
Total Potential Energy = -140981.9042 [kCalories]
Publication: mirek-20150620164638
Title: formic.hin___serial Authored by : Mirek
HOMO: -11.29421 LUMO: 1.061989 [eV]
Chemical Potential = -5.1161105 Hardness = 12.356199
Electrophicility index = 1.05916822189
Dipole Moment Average = 3.935126316 [debye]
Dipole Moment X = -3.908359309 [debye]
Dipole Moment Y = 0.4581993328 [debye]
Dipole Moment Z = -4.682103323e-016 [debye]
Electronic Energy = -37863.47422 [kCalories]
Nuclear Repulsion Energy = 20866.35589 [kCalories]
Rms Gradient = 0.08119609 [kCalories/angstrom]
Total Potential Energy = -16997.11833 [kCalories]
Publication: mirek-20150620164649
Title: four_cubanes.hin___serial Authored by : Mirek
HOMO: -9.198738 LUMO: -4.357061 [eV]
Chemical Potential = -6.7778995 Hardness = 4.841677
Electrophicility index = 4.74421586075
Dipole Moment Average = 0.6039227439 [debye]
Dipole Moment X = -0.4919691946 [debye]
Dipole Moment Y = 0.147610617 [debye]
Dipole Moment Z = 0.3176477576 [debye]
Electronic Energy = -772350.6017 [kCalories]
Nuclear Repulsion Energy = 686995.3281 [kCalories]
Rms Gradient = 40.13124 [kCalories/angstrom]
Total Potential Energy = -85355.2736 [kCalories]
Publication: mirek-20150620164650
Title: HydroCyanic.hin___serial Authored by : Mirek
HOMO: -12.60212 LUMO: 1.457457 [eV]
Chemical Potential = -5.5723315 Hardness = 14.059577
Electrophicility index = 1.10426075926
Dipole Moment Average = 2.695863146 [debye]
Dipole Moment X = 0.3609100987 [debye]
Dipole Moment Y = 2.122577375 [debye]
Dipole Moment Z = -1.622370886 [debye]
Electronic Energy = -12666.87542 [kCalories]
Nuclear Repulsion Energy = 5862.654743 [kCalories]
Rms Gradient = 0.01411508 [kCalories/angstrom]
Total Potential Energy = -6804.220677 [kCalories]
Publication: mirek-20150620164652
Title: hydrofluoric.hin___serial Authored by : Mirek
HOMO: -16.19313 LUMO: 3.774278 [eV]
Chemical Potential = -6.209426 Hardness = 19.967408
Electrophicility index = 0.965497656217
Dipole Moment Average = 1.376585952 [debye]
Dipole Moment X = 9.650523819e-016 [debye]
Dipole Moment Y = 1.376585952 [debye]
Dipole Moment Z = 3.380763843e-018 [debye]
Electronic Energy = -12239.72781 [kCalories]
Nuclear Repulsion Energy = 1715.376247 [kCalories]
Rms Gradient = 16.57897 [kCalories/angstrom]
Total Potential Energy = -10524.35156 [kCalories]
Publication: mirek-20150620164653
Title: hydrogen_sulfide.hin___serial Authored by : Mirek
HOMO: -9.628442 LUMO: 0.5519729 [eV]
Chemical Potential = -4.53823455 Hardness = 10.1804149
Electrophicility index = 1.01152914852
Dipole Moment Average = 1.775492451 [debye]
Dipole Moment X = 1.449681463 [debye]
Dipole Moment Y = 1.025083947 [debye]
Dipole Moment Z = -1.311450872e-015 [debye]
Electronic Energy = -7475.735548 [kCalories]
Nuclear Repulsion Energy = 2470.713265 [kCalories]
Rms Gradient = 0.02739467 [kCalories/angstrom]
Total Potential Energy = -5005.022283 [kCalories]
Publication: mirek-20150620164655
Title: methanol_ethanol_dimer.hin___serial Authored by : Mirek
HOMO: -10.59381 LUMO: 2.852635 [eV]
Chemical Potential = -3.8705875 Hardness = 13.446445
Electrophicility index = 0.557078380016
Dipole Moment Average = 2.777679186 [debye]
Dipole Moment X = 2.316050336 [debye]
Dipole Moment Y = -1.529010034 [debye]
Dipole Moment Z = 0.1163650071 [debye]
Electronic Energy = -89629.06237 [kCalories]
Nuclear Repulsion Energy = 64309.94819 [kCalories]
Rms Gradient = 0.08971056 [kCalories/angstrom]
Total Potential Energy = -25319.11418 [kCalories]
Publication: mirek-20150620164657
Title: mm.hin___serial Authored by : Mirek
HOMO: -11.61326 LUMO: 3.589751 [eV]
Chemical Potential = -4.0117545 Hardness = 15.203011
Electrophicility index = 0.529308772067
Dipole Moment Average = 4.62325337e-006 [debye]
Dipole Moment X = 1.598682609e-006 [debye]
Dipole Moment Y = -3.512011337e-006 [debye]
Dipole Moment Z = -2.546460682e-006 [debye]
Electronic Energy = -55947.29839 [kCalories]
Nuclear Repulsion Energy = 41440.70647 [kCalories]
Rms Gradient = 11.81759 [kCalories/angstrom]
Total Potential Energy = -14506.59192 [kCalories]
Publication: mirek-20150620164702
Title: n-buthane_isobutane_cyclobutane.hin___serial Authored by : Mirek
HOMO: -11.24215 LUMO: 3.416814 [eV]
Chemical Potential = -3.912668 Hardness = 14.658964
Electrophicility index = 0.522170969184
Dipole Moment Average = 0.04236588045 [debye]
Dipole Moment X = 0.04083264817 [debye]
Dipole Moment Y = 0.01125816759 [debye]
Dipole Moment Z = 0.0009035110003 [debye]
Electronic Energy = -271057.1015 [kCalories]
Nuclear Repulsion Energy = 228265.354 [kCalories]
Rms Gradient = 8.1669 [kCalories/angstrom]
Total Potential Energy = -42791.74754 [kCalories]
Publication: mirek-20150620164703
Title: nh4.hin___serial Authored by : Mirek
HOMO: -24.23692 LUMO: -5.437727 [eV]
Chemical Potential = -14.8373235 Hardness = 18.799193
Electrophicility index = 5.8552026314
Dipole Moment Average = 1.425743492e-005 [debye]
Dipole Moment X = 9.964890417e-006 [debye]
Dipole Moment Y = 1.019672277e-005 [debye]
Dipole Moment Z = 4.747954479e-008 [debye]
Electronic Energy = -11038.82383 [kCalories]
Nuclear Repulsion Energy = 6030.240702 [kCalories]
Rms Gradient = 0.00229285 [kCalories/angstrom]
Total Potential Energy = -5008.58313 [kCalories]
Publication: mirek-20150620164710
Title: nobium_pentachloride.hin___serial Authored by : Mirek
Publication: mirek-20150620164718
Title: Pentanes.hin___serial Authored by : Mirek
HOMO: -11.22511 LUMO: 3.346893 [eV]
Chemical Potential = -3.9391085 Hardness = 14.572003
Electrophicility index = 0.532410533225
Dipole Moment Average = 0.01451688987 [debye]
Dipole Moment X = -0.002945739833 [debye]
Dipole Moment Y = -0.005598271591 [debye]
Dipole Moment Z = 0.01306606534 [debye]
Electronic Energy = -392763.3781 [kCalories]
Nuclear Repulsion Energy = 338892.0638 [kCalories]
Rms Gradient = 6.091378 [kCalories/angstrom]
Total Potential Energy = -53871.31426 [kCalories]
Publication: mirek-20150620164725
Title: plavix.hin___serial Authored by : Mirek
HOMO: -8.875009 LUMO: -0.3179825 [eV]
Chemical Potential = -4.59649575 Hardness = 8.5570265
Electrophicility index = 1.23452774043
Dipole Moment Average = 2.312311536 [debye]
Dipole Moment X = -2.050670885 [debye]
Dipole Moment Y = -1.06825188 [debye]
Dipole Moment Z = -0.01927380952 [debye]
Electronic Energy = -569657.8921 [kCalories]
Nuclear Repulsion Energy = 491436.2661 [kCalories]
Rms Gradient = 36.32681 [kCalories/angstrom]
Total Potential Energy = -78221.62599 [kCalories]
Publication: mirek-20150620164825
Title: Punicalagin.hin___serial Authored by : Mirek
HOMO: -8.900596 LUMO: -1.334729 [eV]
Chemical Potential = -5.1176625 Hardness = 7.565867
Electrophicility index = 1.730830681
Dipole Moment Average = 5.417268594 [debye]
Dipole Moment X = 4.112532517 [debye]
Dipole Moment Y = -0.130536419 [debye]
Dipole Moment Z = -3.52375305 [debye]
Electronic Energy = -4740719.046 [kCalories]
Nuclear Repulsion Energy = 4396567.341 [kCalories]
Rms Gradient = 11.65211 [kCalories/angstrom]
Total Potential Energy = -344151.7047 [kCalories]
Publication: mirek-20150620164853
Title: pyridine_base.hin___serial Authored by : Mirek
HOMO: -10.08334 LUMO: -0.03945805 [eV]
Chemical Potential = -5.061399025 Hardness = 10.04388195
Electrophicility index = 1.27529177552
Dipole Moment Average = 1.886942055 [debye]
Dipole Moment X = -1.623211541 [debye]
Dipole Moment Y = 0.9621510354 [debye]
Dipole Moment Z = 1.22435891e-015 [debye]
Electronic Energy = -74177.98829 [kCalories]
Nuclear Repulsion Energy = 55014.30525 [kCalories]
Rms Gradient = 10.8796 [kCalories/angstrom]
Total Potential Energy = -19163.68304 [kCalories]
Publication: mirek-20150620164900
Title: Quercetin.hin___serial Authored by : Mirek
HOMO: -8.560545 LUMO: -0.8436796 [eV]
Chemical Potential = -4.7021123 Hardness = 7.7168654
Electrophicility index = 1.43256743093
Dipole Moment Average = 4.684393563 [debye]
Dipole Moment X = -4.283939294 [debye]
Dipole Moment Y = 1.674832473 [debye]
Dipole Moment Z = -0.8867600377 [debye]
Electronic Energy = -589786.992 [kCalories]
Nuclear Repulsion Energy = 497874.7888 [kCalories]
Rms Gradient = 9.447081 [kCalories/angstrom]
Total Potential Energy = -91912.20322 [kCalories]
Publication: mirek-20150620164902
Title: S-methyloxirane.hin___serial Authored by : Mirek
HOMO: -11.27685 LUMO: 2.312095 [eV]
Chemical Potential = -4.4823775 Hardness = 13.588945
Electrophicility index = 0.739266663178
Dipole Moment Average = 1.826863912 [debye]
Dipole Moment X = -1.011028993 [debye]
Dipole Moment Y = -0.1976757219 [debye]
Dipole Moment Z = 1.508700247 [debye]
Electronic Energy = -54121.12975 [kCalories]
Nuclear Repulsion Energy = 37044.25786 [kCalories]
Rms Gradient = 6.683731 [kCalories/angstrom]
Total Potential Energy = -17076.8719 [kCalories]
Publication: mirek-20150620164911
Title: strychnine.hin___serial Authored by : Mirek
HOMO: -8.792172 LUMO: 0.01068308 [eV]
Chemical Potential = -4.39074446 Hardness = 8.80285508
Electrophicility index = 1.09502182745
Dipole Moment Average = 3.324556481 [debye]
Dipole Moment X = 2.549945869 [debye]
Dipole Moment Y = -0.7413858104 [debye]
Dipole Moment Z = 2.000199725 [debye]
Electronic Energy = -781903.7791 [kCalories]
Nuclear Repulsion Energy = 695698.1437 [kCalories]
Rms Gradient = 10.94259 [kCalories/angstrom]
Total Potential Energy = -86205.63535 [kCalories]
Publication: mirek-20150620164919
Title: three_cubanes.hin___serial Authored by : Mirek
HOMO: -8.093746 LUMO: -5.945812 [eV]
Chemical Potential = -7.019779 Hardness = 2.147934
Electrophicility index = 11.4708592556
Dipole Moment Average = 0.3316672798 [debye]
Dipole Moment X = -0.01705952305 [debye]
Dipole Moment Y = 0.1872143677 [debye]
Dipole Moment Z = -0.273245197 [debye]
Electronic Energy = -463772.9417 [kCalories]
Nuclear Repulsion Energy = 399887.4605 [kCalories]
Rms Gradient = 32.01079 [kCalories/angstrom]
Total Potential Energy = -63885.48118 [kCalories]
Publication: mirek-20150620164921
Title: tms.hin___serial Authored by : Mirek
HOMO: -10.41632 LUMO: 1.058706 [eV]
Chemical Potential = -4.678807 Hardness = 11.475026
Electrophicility index = 0.953864285068
Dipole Moment Average = 7.763720881e-005 [debye]
Dipole Moment X = 1.413860289e-005 [debye]
Dipole Moment Y = -7.41791554e-005 [debye]
Dipole Moment Z = -1.803022473e-005 [debye]
Electronic Energy = -69906.18903 [kCalories]
Nuclear Repulsion Energy = 52994.16457 [kCalories]
Rms Gradient = 0.09811831 [kCalories/angstrom]
Total Potential Energy = -16912.02446 [kCalories]
Publication: mirek-20150620164923
Title: trichloroacetic.hin___serial Authored by : Mirek
HOMO: -11.12478 LUMO: -0.8552499 [eV]
Chemical Potential = -5.99001495 Hardness = 10.2695301
Electrophicility index = 1.7469289613
Dipole Moment Average = 2.382362874 [debye]
Dipole Moment X = -1.367519964 [debye]
Dipole Moment Y = 1.950779686 [debye]
Dipole Moment Z = 0.0007913741492 [debye]
Electronic Energy = -132936.5676 [kCalories]
Nuclear Repulsion Energy = 91657.05494 [kCalories]
Rms Gradient = 0.1033282 [kCalories/angstrom]
Total Potential Energy = -41279.51263 [kCalories]
Publication: mirek-20150620164925
Title: trimethyl_ammonia_base.hin___serial Authored by : Mirek
HOMO: -9.068786 LUMO: 2.729287 [eV]
Chemical Potential = -3.1697495 Hardness = 11.798073
Electrophicility index = 0.425803090587
Dipole Moment Average = 1.144868561 [debye]
Dipole Moment X = 0.5396992616 [debye]
Dipole Moment Y = 0.3816143327 [debye]
Dipole Moment Z = 0.9347829855 [debye]
Electronic Energy = -57903.52655 [kCalories]
Nuclear Repulsion Energy = 42754.9648 [kCalories]
Rms Gradient = 0.1009403 [kCalories/angstrom]
Total Potential Energy = -15148.56175 [kCalories]
Publication: mirek-20150620164929
Title: two_cubanes.hin___serial Authored by : Mirek
HOMO: -9.32852 LUMO: -6.269812 [eV]
Chemical Potential = -7.799166 Hardness = 3.058708
Electrophicility index = 9.94324896256
Dipole Moment Average = 0.3767468982 [debye]
Dipole Moment X = -0.3018674123 [debye]
Dipole Moment Y = 0.06862385134 [debye]
Dipole Moment Z = -0.2147208834 [debye]
Electronic Energy = -250666.9176 [kCalories]
Nuclear Repulsion Energy = 208150.2736 [kCalories]
Rms Gradient = 29.68745 [kCalories/angstrom]
Total Potential Energy = -42516.64401 [kCalories]
Publication: mirek-20150621220326
Title: ALANINE.HIN___serial Authored by : Mirek
HOMO: -9.750627 LUMO: 0.9138888 [eV]
Chemical Potential = -4.4183691 Hardness = 10.6645158
Electrophicility index = 0.915277630506
Dipole Moment Average = 1.878556343 [debye]
Dipole Moment X = -1.237291906 [debye]
Dipole Moment Y = -1.410040294 [debye]
Dipole Moment Z = -0.09934306254 [debye]
Electronic Energy = -104027.3153 [kCalories]
Nuclear Repulsion Energy = 76038.65808 [kCalories]
Rms Gradient = 9.968312 [kCalories/angstrom]
Total Potential Energy = -27988.65726 [kCalories]
Publication: mirek-20150621220338
Title: AMPICILL.HIN___serial Authored by : Mirek
HOMO: -9.34224 LUMO: -0.40582 [eV]
Chemical Potential = -4.87403 Hardness = 8.93642
Electrophicility index = 1.32917703291
Dipole Moment Average = 1.688692312 [debye]
Dipole Moment X = 0.8950057676 [debye]
Dipole Moment Y = 0.9703081845 [debye]
Dipole Moment Z = -1.053161159 [debye]
Electronic Energy = -727128.3902 [kCalories]
Nuclear Repulsion Energy = 634169.2301 [kCalories]
Rms Gradient = 37.29122 [kCalories/angstrom]
Total Potential Energy = -92959.1601 [kCalories]
Publication: mirek-20150621220345
Title: ASPIRIN.HIN___serial Authored by : Mirek
HOMO: -9.537587 LUMO: -0.4611111 [eV]
Chemical Potential = -4.99934905 Hardness = 9.0764759
Electrophicility index = 1.37682792303
Dipole Moment Average = 3.293674494 [debye]
Dipole Moment X = -1.54518732 [debye]
Dipole Moment Y = 2.90872615 [debye]
Dipole Moment Z = -3.458744174e-006 [debye]
Electronic Energy = -282364.6634 [kCalories]
Nuclear Repulsion Energy = 227915.5567 [kCalories]
Rms Gradient = 33.43252 [kCalories/angstrom]
Total Potential Energy = -54449.10668 [kCalories]
Publication: mirek-20150621220350
Title: CAFFEINE.HIN___serial Authored by : Mirek
HOMO: -8.896326 LUMO: -0.0728174 [eV]
Chemical Potential = -4.4845717 Hardness = 8.8235086
Electrophicility index = 1.13964774355
Dipole Moment Average = 3.517455761 [debye]
Dipole Moment X = -3.021919986 [debye]
Dipole Moment Y = 1.800131293 [debye]
Dipole Moment Z = -0.004685623238 [debye]
Electronic Energy = -327517.6409 [kCalories]
Nuclear Repulsion Energy = 273642.1659 [kCalories]
Rms Gradient = 46.39419 [kCalories/angstrom]
Total Potential Energy = -53875.47499 [kCalories]
Publication: mirek-20150621220453
Title: CHLOROPH.HIN___serial Authored by : Mirek
HOMO: -7.600126 LUMO: -2.426152 [eV]
Chemical Potential = -5.013139 Hardness = 5.173974
Electrophicility index = 2.42865180936
Dipole Moment Average = 8.645428794 [debye]
Dipole Moment X = 7.36510999 [debye]
Dipole Moment Y = 1.644709431 [debye]
Dipole Moment Z = 4.21823716 [debye]
Electronic Energy = -2965416.816 [kCalories]
Nuclear Repulsion Energy = 2740379.168 [kCalories]
Rms Gradient = 35.75657 [kCalories/angstrom]
Total Potential Energy = -225037.6482 [kCalories]
Publication: mirek-20150621220515
Title: CHOLESTE.HIN___serial Authored by : Mirek
HOMO: -8.018472 LUMO: 0.9309783 [eV]
Chemical Potential = -3.54374685 Hardness = 8.9494503
Electrophicility index = 0.701615256575
Dipole Moment Average = 1.417596929 [debye]
Dipole Moment X = 0.3044316665 [debye]
Dipole Moment Y = 1.383542793 [debye]
Dipole Moment Z = 0.05207449117 [debye]
Electronic Energy = -1027886.732 [kCalories]
Nuclear Repulsion Energy = 931485.637 [kCalories]
Rms Gradient = 119.5612 [kCalories/angstrom]
Total Potential Energy = -96401.09517 [kCalories]
Publication: mirek-20150621220517
Title: ETHANOL.HIN___serial Authored by : Mirek
HOMO: -10.98041 LUMO: 3.198542 [eV]
Chemical Potential = -3.890934 Hardness = 14.178952
Electrophicility index = 0.533867643827
Dipole Moment Average = 1.477208889 [debye]
Dipole Moment X = 1.250840804 [debye]
Dipole Moment Y = 0.785839287 [debye]
Dipole Moment Z = 2.850365712e-007 [debye]
Electronic Energy = -40316.6658 [kCalories]
Nuclear Repulsion Energy = 25935.89709 [kCalories]
Rms Gradient = 9.321159 [kCalories/angstrom]
Total Potential Energy = -14380.76871 [kCalories]
Publication: mirek-20150621220520
Title: GLUCOSE.HIN___serial Authored by : Mirek
HOMO: -10.93751 LUMO: 2.235587 [eV]
Chemical Potential = -4.3509615 Hardness = 13.173097
Electrophicility index = 0.718542722887
Dipole Moment Average = 2.296093686 [debye]
Dipole Moment X = -1.388633272 [debye]
Dipole Moment Y = -1.825466128 [debye]
Dipole Moment Z = 0.1068516084 [debye]
Electronic Energy = -325716.7443 [kCalories]
Nuclear Repulsion Energy = 264416.6665 [kCalories]
Rms Gradient = 11.98741 [kCalories/angstrom]
Total Potential Energy = -61300.07786 [kCalories]
Publication: mirek-20150621220524
Title: HEMIN.HIN___serial Authored by : Mirek
Publication: mirek-20150621220528
Title: ISOAMYLA.HIN___serial Authored by : Mirek
HOMO: -11.2006 LUMO: 1.008276 [eV]
Chemical Potential = -5.096162 Hardness = 12.208876
Electrophicility index = 1.06360598348
Dipole Moment Average = 1.615818326 [debye]
Dipole Moment X = -1.495141406 [debye]
Dipole Moment Y = 0.6111366677 [debye]
Dipole Moment Z = -0.04396602882 [debye]
Electronic Energy = -182934.1206 [kCalories]
Nuclear Repulsion Energy = 145261.5728 [kCalories]
Rms Gradient = 11.91143 [kCalories/angstrom]
Total Potential Energy = -37672.54778 [kCalories]
Publication: mirek-20150621220532
Title: MENTHOL.HIN___serial Authored by : Mirek
HOMO: -10.53973 LUMO: 3.005841 [eV]
Chemical Potential = -3.7669445 Hardness = 13.545571
Electrophicility index = 0.523782676496
Dipole Moment Average = 1.489942338 [debye]
Dipole Moment X = 1.198862842 [debye]
Dipole Moment Y = 0.8613007656 [debye]
Dipole Moment Z = -0.2020322967 [debye]
Electronic Energy = -261564.0333 [kCalories]
Nuclear Repulsion Energy = 220331.9589 [kCalories]
Rms Gradient = 13.76701 [kCalories/angstrom]
Total Potential Energy = -41232.07442 [kCalories]
Publication: mirek-20150621220535
Title: NIACIN.HIN___serial Authored by : Mirek
HOMO: -10.42137 LUMO: -0.8560214 [eV]
Chemical Potential = -5.6386957 Hardness = 9.5653486
Electrophicility index = 1.6619827738
Dipole Moment Average = 3.007119109 [debye]
Dipole Moment X = 2.966351923 [debye]
Dipole Moment Y = -0.4934790813 [debye]
Dipole Moment Z = -7.694918406e-008 [debye]
Electronic Energy = -149513.9682 [kCalories]
Nuclear Repulsion Energy = 114063.752 [kCalories]
Rms Gradient = 11.33013 [kCalories/angstrom]
Total Potential Energy = -35450.21617 [kCalories]
Publication: mirek-20150621220538
Title: NICOTINE.HIN___serial Authored by : Mirek
HOMO: -9.475722 LUMO: 0.06358335 [eV]
Chemical Potential = -4.706069325 Hardness = 9.53930535
Electrophicility index = 1.16083339819
Dipole Moment Average = 3.233888184 [debye]
Dipole Moment X = 0.4412022773 [debye]
Dipole Moment Y = 3.077096386 [debye]
Dipole Moment Z = 0.8915442608 [debye]
Electronic Energy = -245857.4912 [kCalories]
Nuclear Repulsion Energy = 206084.5673 [kCalories]
Rms Gradient = 11.50021 [kCalories/angstrom]
Total Potential Energy = -39772.92384 [kCalories]
Publication: mirek-20150621220550
Title: PROGESTE.HIN___serial Authored by : Mirek
HOMO: -7.466473 LUMO: -3.227164 [eV]
Chemical Potential = -5.3468185 Hardness = 4.239309
Electrophicility index = 3.3718311253
Dipole Moment Average = 7.383839988 [debye]
Dipole Moment X = 4.2998401 [debye]
Dipole Moment Y = 4.898140112 [debye]
Dipole Moment Z = -3.469969961 [debye]
Electronic Energy = -740921.2901 [kCalories]
Nuclear Repulsion Energy = 658710.4717 [kCalories]
Rms Gradient = 22.93182 [kCalories/angstrom]
Total Potential Energy = -82210.81845 [kCalories]
Publication: mirek-20150621220601
Title: RIBOFLAV.HIN___serial Authored by : Mirek
HOMO: -8.646284 LUMO: -1.579543 [eV]
Chemical Potential = -5.1129135 Hardness = 7.066741
Electrophicility index = 1.84964218007
Dipole Moment Average = 8.525516285 [debye]
Dipole Moment X = -4.480690487 [debye]
Dipole Moment Y = -4.28495893 [debye]
Dipole Moment Z = -5.852090879 [debye]
Electronic Energy = -889839.0253 [kCalories]
Nuclear Repulsion Energy = 780735.4279 [kCalories]
Rms Gradient = 28.76242 [kCalories/angstrom]
Total Potential Energy = -109103.5974 [kCalories]
Publication: mirek-20150621220610
Title: SUCROSE.HIN___serial Authored by : Mirek
HOMO: -10.406 LUMO: 2.215113 [eV]
Chemical Potential = -4.0954435 Hardness = 12.621113
Electrophicility index = 0.66446823912
Dipole Moment Average = 5.217328786 [debye]
Dipole Moment X = -3.920940164 [debye]
Dipole Moment Y = -1.146673403 [debye]
Dipole Moment Z = 3.245287044 [debye]
Electronic Energy = -903547.5874 [kCalories]
Nuclear Repulsion Energy = 788437.5009 [kCalories]
Rms Gradient = 9.443931 [kCalories/angstrom]
Total Potential Energy = -115110.0865 [kCalories]
Publication: mirek-20150621220617
Title: THIAMINE.HIN___serial Authored by : Mirek
HOMO: -8.149105 LUMO: -1.828783 [eV]
Chemical Potential = -4.988944 Hardness = 6.320322
Electrophicility index = 1.96901061648
Dipole Moment Average = 10.36828512 [debye]
Dipole Moment X = 5.329689463 [debye]
Dipole Moment Y = -7.520216295 [debye]
Dipole Moment Z = -4.747851455 [debye]
Electronic Energy = -561986.2984 [kCalories]
Nuclear Repulsion Energy = 482219.5265 [kCalories]
Rms Gradient = 29.60195 [kCalories/angstrom]
Total Potential Energy = -79766.77189 [kCalories]
Publication: mirek-20150621220621
Title: VITAMINC.HIN___serial Authored by : Mirek
HOMO: -9.765335 LUMO: -0.4485589 [eV]
Chemical Potential = -5.10694695 Hardness = 9.3167761
Electrophicility index = 1.39967446197
Dipole Moment Average = 4.455393084 [debye]
Dipole Moment X = 1.950225738 [debye]
Dipole Moment Y = 3.958922021 [debye]
Dipole Moment Z = -0.6116236943 [debye]
Electronic Energy = -335743.46 [kCalories]
Nuclear Repulsion Energy = 272439.1706 [kCalories]
Rms Gradient = 15.83244 [kCalories/angstrom]
Total Potential Energy = -63304.28937 [kCalories]
Publication: ostlund-20150908163910
Title: Ethanoic_acid Authored by : ostlund
HOMO: -0.3391943 LUMO: 0.3117561 [eV]
Chemical Potential = -0.0137191 Hardness = 0.6509504
Electrophicility index = 0.000144568391701
Dipole Moment Average = 3.567324951 [debye]
Dipole Moment X = 3.566461412 [debye]
Dipole Moment Y = -0.07848758953 [debye]
Dipole Moment Z = 4.203106686e-006 [debye]
Electronic Energy = -216926.6454 [kCalories]
Nuclear Repulsion Energy = 75868.14698 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -141058.4984 [kCalories]
Publication: ostlund-20150908163927
Title: Fluorene Authored by : ostlund
HOMO: -0.2253457 LUMO: 0.2158806 [eV]
Chemical Potential = -0.00473255 Hardness = 0.4412263
Electrophicility index = 2.53804334675e-05
Dipole Moment Average = 0.3909599402 [debye]
Dipole Moment X = 0.3908480195 [debye]
Dipole Moment Y = 0.009352280485 [debye]
Dipole Moment Z = 0.0001880035227 [debye]
Electronic Energy = -746263.1157 [kCalories]
Nuclear Repulsion Energy = 437472.7558 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -308790.3599 [kCalories]
Publication: ostlund-20150908163932
Title: Formic_acid Authored by : ostlund
HOMO: -0.3521999 LUMO: 0.3077127 [eV]
Chemical Potential = -0.0222436 Hardness = 0.6599126
Electrophicility index = 0.000374881265307
Dipole Moment Average = 3.245844618 [debye]
Dipole Moment X = -1.29367394 [debye]
Dipole Moment Y = 2.976896878 [debye]
Dipole Moment Z = -7.881632126e-008 [debye]
Electronic Energy = -161159.417 [kCalories]
Nuclear Repulsion Energy = 44317.95264 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -116841.4643 [kCalories]
Publication: ostlund-20150908164143
Title: Heptachlor_epoxide Authored by : ostlund
HOMO: 0.484355 LUMO: 0.5512475 [eV]
Chemical Potential = 0.51780125 Hardness = 0.0668925
Electrophicility index = 2.00409712973
Dipole Moment Average = 367.6755974 [debye]
Dipole Moment X = 195.5843714 [debye]
Dipole Moment Y = 308.5415514 [debye]
Dipole Moment Z = 41.64384265 [debye]
Electronic Energy = -3890137.234 [kCalories]
Nuclear Repulsion Energy = 1677589.621 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2212547.613 [kCalories]
Publication: ostlund-20150908164155
Title: Hexachlorocyclopentadiene Authored by : ostlund
HOMO: -0.3025637 LUMO: 0.1086018 [eV]
Chemical Potential = -0.09698095 Hardness = 0.4111655
Electrophicility index = 0.0114373709162
Dipole Moment Average = 0.8646168916 [debye]
Dipole Moment X = 0.6654070061 [debye]
Dipole Moment Y = 0.5520831558 [debye]
Dipole Moment Z = 0.0002731799396 [debye]
Electronic Energy = -2634664.287 [kCalories]
Nuclear Repulsion Energy = 805864.9403 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1828799.347 [kCalories]
Publication: ostlund-20150908164249
Title: Juglone Authored by : ostlund
HOMO: -0.2497947 LUMO: 0.1381282 [eV]
Chemical Potential = -0.05583325 Hardness = 0.3879229
Electrophicility index = 0.00401800435803
Dipole Moment Average = 0.6615368529 [debye]
Dipole Moment X = -0.004006333733 [debye]
Dipole Moment Y = 0.6615247214 [debye]
Dipole Moment Z = -1.05544527e-007 [debye]
Electronic Energy = -835840.5923 [kCalories]
Nuclear Repulsion Energy = 459954.4866 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -375886.1057 [kCalories]
Publication: ostlund-20150908164349
Title: Kepone Authored by : ostlund
HOMO: -0.377202 LUMO: 0.1744986 [eV]
Chemical Potential = -0.1013517 Hardness = 0.5517006
Electrophicility index = 0.00930954859655
Dipole Moment Average = 0.9683473379 [debye]
Dipole Moment X = -0.6790692379 [debye]
Dipole Moment Y = 0.0001338876699 [debye]
Dipole Moment Z = -0.690334353 [debye]
Electronic Energy = -5623498.274 [kCalories]
Nuclear Repulsion Energy = 2489957.956 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -3133540.318 [kCalories]
Publication: ostlund-20150908164407
Title: Lauric_acid Authored by : ostlund
HOMO: -0.3304128 LUMO: 0.3173801 [eV]
Chemical Potential = -0.00651635 Hardness = 0.6477929
Electrophicility index = 3.27749943867e-05
Dipole Moment Average = 3.576442315 [debye]
Dipole Moment X = 3.5555679 [debye]
Dipole Moment Y = 0.3858452283 [debye]
Dipole Moment Z = -8.720322471e-006 [debye]
Electronic Energy = -906436.7051 [kCalories]
Nuclear Repulsion Energy = 523292.1076 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -383144.5975 [kCalories]
Publication: ostlund-20150908164424
Title: Lindane Authored by : ostlund
HOMO: -0.3829251 LUMO: 0.2385192 [eV]
Chemical Potential = -0.07220295 Hardness = 0.6214443
Electrophicility index = 0.00419447566637
Dipole Moment Average = 2.836291731 [debye]
Dipole Moment X = -1.637528067 [debye]
Dipole Moment Y = 2.31582655 [debye]
Dipole Moment Z = -2.560960549e-006 [debye]
Electronic Energy = -2829550.527 [kCalories]
Nuclear Repulsion Energy = 974995.3591 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1854555.168 [kCalories]
Publication: ostlund-20150908164527
Title: Mecoprop Authored by : ostlund
HOMO: -0.2515708 LUMO: 0.2440777 [eV]
Chemical Potential = -0.00374655 Hardness = 0.4956485
Electrophicility index = 1.41598702533e-05
Dipole Moment Average = 4.381092561 [debye]
Dipole Moment X = 1.88716306 [debye]
Dipole Moment Y = 2.789129139 [debye]
Dipole Moment Z = 2.802382248 [debye]
Electronic Energy = -1272294.114 [kCalories]
Nuclear Repulsion Energy = 609312.03 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -662982.0845 [kCalories]
Publication: ostlund-20150908164622
Title: Methoxychlor Authored by : ostlund
HOMO: -0.24301 LUMO: 0.2452134 [eV]
Chemical Potential = 0.0011017 Hardness = 0.4882234
Electrophicility index = 1.24301998839e-06
Dipole Moment Average = 4.01924036 [debye]
Dipole Moment X = 2.745010779 [debye]
Dipole Moment Y = -0.3154717631 [debye]
Dipole Moment Z = 2.918850195 [debye]
Electronic Energy = -2654414.721 [kCalories]
Nuclear Repulsion Energy = 1324977.887 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1329436.834 [kCalories]
Publication: ostlund-20150908164807
Title: Nitrogen_dioxide Authored by : ostlund
HOMO: -0.8235743 LUMO: -0.3787434 [eV]
Chemical Potential = -0.60115885 Hardness = 0.4448309
Electrophicility index = 0.406212746162
Dipole Moment Average = 131.793339 [debye]
Dipole Moment X = -122.2466173 [debye]
Dipole Moment Y = 49.24681485 [debye]
Dipole Moment Z = -9.608692989e-007 [debye]
Electronic Energy = -166596.232 [kCalories]
Nuclear Repulsion Energy = 40541.83659 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -126054.3955 [kCalories]
Publication: ostlund-20150908164815
Title: Nitrophenol Authored by : ostlund
HOMO: -0.247433 LUMO: 0.1179574 [eV]
Chemical Potential = -0.0647378 Hardness = 0.3653904
Electrophicility index = 0.0057349382316
Dipole Moment Average = 4.660404405 [debye]
Dipole Moment X = -3.665557939 [debye]
Dipole Moment Y = -2.878029571 [debye]
Dipole Moment Z = -2.460898693e-006 [debye]
Electronic Energy = -621529.0772 [kCalories]
Nuclear Repulsion Energy = 306289.8845 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -315239.1928 [kCalories]
Publication: ostlund-20150908164931
Title: n-pentacosane Authored by : ostlund
HOMO: -0.3491757 LUMO: 0.5499894 [eV]
Chemical Potential = 0.10040685 Hardness = 0.8991651
Electrophicility index = 0.00560605361959
Dipole Moment Average = 0.02128676013 [debye]
Dipole Moment X = 0.01737532662 [debye]
Dipole Moment Y = 0.01229732266 [debye]
Dipole Moment Z = -6.097869278e-006 [debye]
Electronic Energy = -1771882.429 [kCalories]
Nuclear Repulsion Energy = 1165947.396 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -605935.0328 [kCalories]
Publication: ostlund-20150908165020
Title: Oxychlordane Authored by : ostlund
HOMO: -0.3292779 LUMO: 0.1918565 [eV]
Chemical Potential = -0.0687107 Hardness = 0.5211344
Electrophicility index = 0.00452969550129
Dipole Moment Average = 5.19344365 [debye]
Dipole Moment X = -1.07040468 [debye]
Dipole Moment Y = 5.001006626 [debye]
Dipole Moment Z = -0.9033401875 [debye]
Electronic Energy = -4464835.65 [kCalories]
Nuclear Repulsion Energy = 1900358.482 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2564477.168 [kCalories]
Publication: ostlund-20150908165028
Title: p-cresol Authored by : ostlund
HOMO: -0.2346579 LUMO: 0.2676947 [eV]
Chemical Potential = 0.0165184 Hardness = 0.5023526
Electrophicility index = 0.000271579701747
Dipole Moment Average = 1.23979488 [debye]
Dipole Moment X = 0.2873591294 [debye]
Dipole Moment Y = -1.206033198 [debye]
Dipole Moment Z = 1.475081915e-006 [debye]
Electronic Energy = -428806.5556 [kCalories]
Nuclear Repulsion Energy = 215258.0057 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -213548.55 [kCalories]
Publication: ostlund-20150908165039
Title: Pentachlorophenol Authored by : ostlund
HOMO: -0.2961974 LUMO: 0.1694313 [eV]
Chemical Potential = -0.06338305 Hardness = 0.4656287
Electrophicility index = 0.00431396413849
Dipole Moment Average = 2.313817082 [debye]
Dipole Moment X = -1.055032648 [debye]
Dipole Moment Y = -2.059285216 [debye]
Dipole Moment Z = -1.11332022e-007 [debye]
Electronic Energy = -2394917.49 [kCalories]
Nuclear Repulsion Energy = 781165.071 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1613752.419 [kCalories]
Publication: ostlund-20150908165055
Title: Phenanthrene Authored by : ostlund
HOMO: -0.2220776 LUMO: 0.2019334 [eV]
Chemical Potential = -0.0100721 Hardness = 0.424011
Electrophicility index = 0.000119628026643
Dipole Moment Average = 0.01265269899 [debye]
Dipole Moment X = -0.006343249352 [debye]
Dipole Moment Y = 0.01094778421 [debye]
Dipole Moment Z = -6.271652189e-007 [debye]
Electronic Energy = -820729.4428 [kCalories]
Nuclear Repulsion Energy = 488474.5481 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -332254.8947 [kCalories]
Publication: ostlund-20150908165138
Title: Phosphorus_pentachloride Authored by : ostlund
HOMO: -0.3843858 LUMO: 0.05395727 [eV]
Chemical Potential = -0.165214265 Hardness = 0.43834307
Electrophicility index = 0.0311351487312
Dipole Moment Average = 2.118656762e-006 [debye]
Dipole Moment X = 2.0031242e-006 [debye]
Dipole Moment Y = 1.504322441e-007 [debye]
Dipole Moment Z = 6.734760958e-007 [debye]
Electronic Energy = -2142763.321 [kCalories]
Nuclear Repulsion Energy = 505101.8628 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1637661.458 [kCalories]
Publication: ostlund-20150908165203
Title: ppDDE Authored by : ostlund
HOMO: -0.2595641 LUMO: 0.1483646 [eV]
Chemical Potential = -0.05559975 Hardness = 0.4079287
Electrophicility index = 0.00378905946071
Dipole Moment Average = 0.08583538721 [debye]
Dipole Moment X = 0.0001876902183 [debye]
Dipole Moment Y = 0.085835182 [debye]
Dipole Moment Z = 9.625881042e-007 [debye]
Electronic Energy = -2509150.132 [kCalories]
Nuclear Repulsion Energy = 1036730.202 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1472419.929 [kCalories]
Publication: ostlund-20150908165241
Title: Prometone Authored by : ostlund
HOMO: 1.338856 LUMO: 1.356112 [eV]
Chemical Potential = 1.347484 Hardness = 0.017256
Electrophicility index = 52.611066593
Dipole Moment Average = 538.6989475 [debye]
Dipole Moment X = 502.203014 [debye]
Dipole Moment Y = 193.7147433 [debye]
Dipole Moment Z = 21.52410308 [debye]
Electronic Energy = -1037052.291 [kCalories]
Nuclear Repulsion Energy = 714350.5726 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -322701.718 [kCalories]
Publication: mirek-20150628212932
Title: Allicin - teh active component of Garlic Authored by : Mirek
HOMO: -9.379633 LUMO: -2.015677 [eV]
Chemical Potential = -5.697655 Hardness = 7.363956
Electrophicility index = 2.20420060216
Dipole Moment Average = 4.935655145 [debye]
Dipole Moment X = 0.04886604077 [debye]
Dipole Moment Y = 4.031421392 [debye]
Dipole Moment Z = -2.8470942 [debye]
Electronic Energy = -156650.8296 [kCalories]
Nuclear Repulsion Energy = 121392.9604 [kCalories]
Rms Gradient = 0.09936401 [kCalories/angstrom]
Total Potential Energy = -35257.8692 [kCalories]
Publication: ostlund-20150908161038
Title: Decachlorobiphenyl Authored by : ostlund
HOMO: -0.3075532 LUMO: 0.1014636 [eV]
Chemical Potential = -0.1030448 Hardness = 0.4090168
Electrophicility index = 0.0129801890864
Dipole Moment Average = 0.0009796808125 [debye]
Dipole Moment X = -0.0004938524234 [debye]
Dipole Moment Y = 0.0008460918897 [debye]
Dipole Moment Z = -3.576672535e-006 [debye]
Electronic Energy = -5344174.037 [kCalories]
Nuclear Repulsion Energy = 2210218.601 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -3133955.436 [kCalories]
Publication: ostlund-20150908161148
Title: dechlorane Authored by : ostlund
HOMO: -0.4042827 LUMO: 0.2043111 [eV]
Chemical Potential = -0.0999858 Hardness = 0.6085938
Electrophicility index = 0.00821332734711
Dipole Moment Average = 6.1063495e-005 [debye]
Dipole Moment X = 5.618323944e-005 [debye]
Dipole Moment Y = -8.656926922e-006 [debye]
Dipole Moment Z = -2.229913996e-005 [debye]
Electronic Energy = -6648514.214 [kCalories]
Nuclear Repulsion Energy = 2990796.265 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -3657717.949 [kCalories]
Publication: ostlund-20150908161359
Title: dechlorane_plus Authored by : ostlund
HOMO: -0.3262727 LUMO: 0.1946765 [eV]
Chemical Potential = -0.0657981 Hardness = 0.5209492
Electrophicility index = 0.00415528996264
Dipole Moment Average = 1.531147471 [debye]
Dipole Moment X = -0.1240893503 [debye]
Dipole Moment Y = 0.0001504898248 [debye]
Dipole Moment Z = -1.52611087 [debye]
Electronic Energy = -7582986.478 [kCalories]
Nuclear Repulsion Energy = 3733106.433 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -3849880.045 [kCalories]
Publication: ostlund-20150908161505
Title: Dichlorobiphenyl Authored by : ostlund
HOMO: -0.2510104 LUMO: 0.1844034 [eV]
Chemical Potential = -0.0333035 Hardness = 0.4354138
Electrophicility index = 0.00127364258121
Dipole Moment Average = 3.944714962 [debye]
Dipole Moment X = -2.003651476 [debye]
Dipole Moment Y = 3.39796364 [debye]
Dipole Moment Z = -2.071003033e-006 [debye]
Electronic Energy = -1498755.76 [kCalories]
Nuclear Repulsion Energy = 643731.6496 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -855024.1106 [kCalories]
Publication: ostlund-20150908161511
Title: Dichloro-difluoro-methane Authored by : ostlund
HOMO: -0.4135018 LUMO: 0.246723 [eV]
Chemical Potential = -0.0833894 Hardness = 0.6602248
Electrophicility index = 0.0052662305569
Dipole Moment Average = 1.163768701 [debye]
Dipole Moment X = -0.9502119444 [debye]
Dipole Moment Y = 0.6719038962 [debye]
Dipole Moment Z = 6.188357355e-005 [debye]
Electronic Energy = -904522.8902 [kCalories]
Nuclear Repulsion Energy = 187511.1149 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -717011.7753 [kCalories]
Publication: ostlund-20150908161632
Title: Dieldrin Authored by : ostlund
HOMO: -0.3197654 LUMO: 0.1968065 [eV]
Chemical Potential = -0.06147945 Hardness = 0.5165719
Electrophicility index = 0.00365846726497
Dipole Moment Average = 2.887565941 [debye]
Dipole Moment X = -2.386605811 [debye]
Dipole Moment Y = -1.27755536 [debye]
Dipole Moment Z = -1.004988592 [debye]
Electronic Energy = -3683995.23 [kCalories]
Nuclear Repulsion Energy = 1641581.349 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2042413.881 [kCalories]
Publication: ostlund-20150908161648
Title: Dinitrophenol Authored by : ostlund
HOMO: -0.1067543 LUMO: 0.0543487 [eV]
Chemical Potential = -0.0262028 Hardness = 0.161103
Electrophicility index = 0.00213089367622
Dipole Moment Average = 10.53517437 [debye]
Dipole Moment X = 1.883279916 [debye]
Dipole Moment Y = 10.28865646 [debye]
Dipole Moment Z = 1.259644442 [debye]
Electronic Energy = -937722.8286 [kCalories]
Nuclear Repulsion Energy = 495865.7542 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -441857.0744 [kCalories]
Publication: ostlund-20150908161711
Title: Dioxin Authored by : ostlund
HOMO: -0.244786 LUMO: 0.1863228 [eV]
Chemical Potential = -0.0292316 Hardness = 0.4311088
Electrophicility index = 0.000991033398715
Dipole Moment Average = 0.1760980925 [debye]
Dipole Moment X = 0.01784033723 [debye]
Dipole Moment Y = -0.02877975799 [debye]
Dipole Moment Z = -0.1728119963 [debye]
Electronic Energy = -2568973.704 [kCalories]
Nuclear Repulsion Energy = 1052177.387 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1516796.317 [kCalories]
Publication: ostlund-20150908161729
Title: Diuron Authored by : ostlund
HOMO: -0.2542623 LUMO: 0.2311641 [eV]
Chemical Potential = -0.0115491 Hardness = 0.4854264
Electrophicility index = 0.000137386131873
Dipole Moment Average = 5.473117839 [debye]
Dipole Moment X = -0.1896136512 [debye]
Dipole Moment Y = -5.469471586 [debye]
Dipole Moment Z = -0.06281810156 [debye]
Electronic Energy = -1557653.429 [kCalories]
Nuclear Repulsion Energy = 658484.2603 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -899169.169 [kCalories]
Publication: ssakshi-20150818145948
Title: trans-Chlordane.mol Authored by : Mirek
HOMO: -9.557745 LUMO: -0.5813043 [eV]
Chemical Potential = -5.06952465 Hardness = 8.9764407
Electrophicility index = 1.43152954695
Dipole Moment Average = 2.105774071 [debye]
Dipole Moment X = 1.057693201 [debye]
Dipole Moment Y = -0.3004523933 [debye]
Dipole Moment Z = -1.795911437 [debye]
Electronic Energy = -543611.5296 [kCalories]
Nuclear Repulsion Energy = 455734.1636 [kCalories]
Rms Gradient = 0.08921733 [kCalories/angstrom]
Total Potential Energy = -87877.36597 [kCalories]
Publication: mirek-20150901133459
Title: 2-Acetylaminofluorene Authored by : Mirek
HOMO: -8.412875 LUMO: -0.3676192 [eV]
Chemical Potential = -4.3902471 Hardness = 8.0452558
Electrophicility index = 1.19786555445
Dipole Moment Average = 3.39270563 [debye]
Dipole Moment X = 2.917850082 [debye]
Dipole Moment Y = -1.644186461 [debye]
Dipole Moment Z = -0.5415286406 [debye]
Electronic Energy = -356906.8306 [kCalories]
Nuclear Repulsion Energy = 300797.7022 [kCalories]
Rms Gradient = 0.09654463 [kCalories/angstrom]
Total Potential Energy = -56109.1284 [kCalories]
Publication: mirek-20150901133503
Title: 2-Propynenitrile Authored by : Mirek
HOMO: -11.57994 LUMO: 0.1472493 [eV]
Chemical Potential = -5.71634535 Hardness = 11.7271893
Electrophicility index = 1.39319846063
Dipole Moment Average = 3.329406288 [debye]
Dipole Moment X = -2.730132688e-010 [debye]
Dipole Moment Y = 3.329406287 [debye]
Dipole Moment Z = -5.146068434e-005 [debye]
Electronic Energy = -30789.93554 [kCalories]
Nuclear Repulsion Energy = 18569.22281 [kCalories]
Rms Gradient = 0.02750678 [kCalories/angstrom]
Total Potential Energy = -12220.71273 [kCalories]
Publication: mirek-20150901140557
Title: 2-Acetylaminofluorene_E Authored by : Mirek
HOMO: -8.412875 LUMO: -0.3676192 [eV]
Chemical Potential = -4.3902471 Hardness = 8.0452558
Electrophicility index = 1.19786555445
Dipole Moment Average = 3.39270563 [debye]
Dipole Moment X = 2.917850082 [debye]
Dipole Moment Y = -1.644186461 [debye]
Dipole Moment Z = -0.5415286406 [debye]
Electronic Energy = -356906.8306 [kCalories]
Nuclear Repulsion Energy = 300797.7022 [kCalories]
Rms Gradient = 0.09654463 [kCalories/angstrom]
Total Potential Energy = -56109.1284 [kCalories]
Publication: mirek-20150901140559
Title: 2-Propynenitrile_E Authored by : Mirek
HOMO: -11.57994 LUMO: 0.1472493 [eV]
Chemical Potential = -5.71634535 Hardness = 11.7271893
Electrophicility index = 1.39319846063
Dipole Moment Average = 3.329406288 [debye]
Dipole Moment X = -2.730132688e-010 [debye]
Dipole Moment Y = 3.329406287 [debye]
Dipole Moment Z = -5.146068434e-005 [debye]
Electronic Energy = -30789.93554 [kCalories]
Nuclear Repulsion Energy = 18569.22281 [kCalories]
Rms Gradient = 0.02750678 [kCalories/angstrom]
Total Potential Energy = -12220.71273 [kCalories]
Publication: jbloom-20150902172411
Title: 4-acetamidobutanoyl-CoA Authored by : First Last
Publication: ostlund-20150908165622
Title: Strychnine Authored by : ostlund
HOMO: -0.2108502 LUMO: 0.2535229 [eV]
Chemical Potential = 0.02133635 Hardness = 0.4643731
Electrophicility index = 0.000490166023099
Dipole Moment Average = 2.12807986 [debye]
Dipole Moment X = 0.9518942338 [debye]
Dipole Moment Y = -1.512060539 [debye]
Dipole Moment Z = -1.155981913 [debye]
Electronic Energy = -2133254.26 [kCalories]
Nuclear Repulsion Energy = 1472448.748 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -660805.5123 [kCalories]
Publication: ostlund-20150908165628
Title: Sulfuric_Acid Authored by : ostlund
HOMO: -0.3299789 LUMO: 0.3110377 [eV]
Chemical Potential = -0.0094706 Hardness = 0.6410166
Electrophicility index = 6.99609529301e-05
Dipole Moment Average = 0.4221712623 [debye]
Dipole Moment X = 0.3447008501 [debye]
Dipole Moment Y = 0.2437414568 [debye]
Dipole Moment Z = 3.021488403e-005 [debye]
Electronic Energy = -610556.5424 [kCalories]
Nuclear Repulsion Energy = 178057.1712 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -432499.3712 [kCalories]
Publication: ostlund-20150908165651
Title: Tetrachloro-dibenzo-p-dioxin Authored by : ostlund
HOMO: -0.2456272 LUMO: 0.1855397 [eV]
Chemical Potential = -0.03004375 Hardness = 0.4311669
Electrophicility index = 0.00104672565782
Dipole Moment Average = 4.47058304 [debye]
Dipole Moment X = 2.312642184 [debye]
Dipole Moment Y = -3.72042488 [debye]
Dipole Moment Z = -0.8923214482 [debye]
Electronic Energy = -2639932.629 [kCalories]
Nuclear Repulsion Energy = 1123144.786 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -1516787.844 [kCalories]
Publication: ostlund-20150908165656
Title: Thiourea Authored by : ostlund
HOMO: -0.181523 LUMO: 0.2961769 [eV]
Chemical Potential = 0.05732695 Hardness = 0.4776999
Electrophicility index = 0.00343979472918
Dipole Moment Average = 4.039499803 [debye]
Dipole Moment X = -3.498303359 [debye]
Dipole Moment Y = -2.019760448 [debye]
Dipole Moment Z = -8.070269557e-009 [debye]
Electronic Energy = -437155.0745 [kCalories]
Nuclear Repulsion Energy = 98093.05837 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -339062.0162 [kCalories]
Publication: ostlund-20150908165852
Title: trans-Chlordane Authored by : ostlund
HOMO: -0.3393552 LUMO: 0.1836037 [eV]
Chemical Potential = -0.07787575 Hardness = 0.5229589
Electrophicility index = 0.00579838342751
Dipole Moment Average = 2.858610632 [debye]
Dipole Moment X = 1.649852555 [debye]
Dipole Moment Y = 0.6894582564 [debye]
Dipole Moment Z = -2.230311324 [debye]
Electronic Energy = -4288394.853 [kCalories]
Nuclear Repulsion Energy = 1769470.763 [kCalories]
Rms Gradient = 0 [kCalories/angstrom]
Total Potential Energy = -2518924.09 [kCalories]
Publication: ostlund-20150911154322
Title: acs example hydrogen peroxide 3 Authored by : ostlund
Publication: ostlund-20150912202108
Title: Chrysene Authored by : ostlund
HOMO: -0.2773098 LUMO: 0.08219175 [eV]
Chemical Potential = -0.097559025 Hardness = 0.35950155
Electrophicility index = 0.0132374441208
Dipole Moment Average = 0.0004656523981 [debye]
Dipole Moment X = 0.0001196568469 [debye]
Dipole Moment Y = -0.000128831731 [debye]
Dipole Moment Z = -0.0004311806813 [debye]
Electronic Energy = -1148016.488 [kCalories]
Nuclear Repulsion Energy = 718290.5513 [kCalories]
Rms Gradient = 0.08347006 [kCalories/angstrom]
Total Potential Energy = -429725.9368 [kCalories]
Publication: ostlund-20150912203145
Title: Coumarin Authored by : ostlund
HOMO: -0.3291396 LUMO: 0.0665176 [eV]
Chemical Potential = -0.131311 Hardness = 0.3956572
Electrophicility index = 0.0217897952078
Dipole Moment Average = 5.580297149 [debye]
Dipole Moment X = -3.928767641 [debye]
Dipole Moment Y = -3.931187308 [debye]
Dipole Moment Z = 0.500267372 [debye]
Electronic Energy = -657506.5625 [kCalories]
Nuclear Repulsion Energy = 349219.288 [kCalories]
Rms Gradient = 0.09348205 [kCalories/angstrom]
Total Potential Energy = -308287.2744 [kCalories]
Publication: ostlund-20150912203156
Title: Cyanogen Authored by : ostlund
HOMO: -0.4973154 LUMO: 0.08089075 [eV]
Chemical Potential = -0.208212325 Hardness = 0.57820615
Electrophicility index = 0.0374886814001
Dipole Moment Average = 7.809307514e-006 [debye]
Dipole Moment X = 6.38886214e-006 [debye]
Dipole Moment Y = 4.486127218e-006 [debye]
Dipole Moment Z = 2.058810056e-007 [debye]
Electronic Energy = -164021.0042 [kCalories]
Nuclear Repulsion Energy = 48833.51844 [kCalories]
Rms Gradient = 0.008567912 [kCalories/angstrom]
Total Potential Energy = -115187.4858 [kCalories]
Publication: ostlund-20150912203436
Title: Cyclohexane Authored by : ostlund
HOMO: -0.4181585 LUMO: 0.2567842 [eV]
Chemical Potential = -0.08068715 Hardness = 0.6749427
Electrophicility index = 0.0048229399141
Dipole Moment Average = 0.0002081750452 [debye]
Dipole Moment X = -7.658626438e-005 [debye]
Dipole Moment Y = -0.0001558113216 [debye]
Dipole Moment Z = -0.0001148661204 [debye]
Electronic Energy = -306617.0302 [kCalories]
Nuclear Repulsion Energy = 160459.4503 [kCalories]
Rms Gradient = 0.05693594 [kCalories/angstrom]
Total Potential Energy = -146157.5799 [kCalories]
Publication: ostlund-20150912204512
Title: Cyclopropane_carboxylic_acid Authored by : ostlund
HOMO: -0.4249516 LUMO: 0.1791731 [eV]
Chemical Potential = -0.12288925 Hardness = 0.6041247
Electrophicility index = 0.0124988829008
Dipole Moment Average = 5.459616852 [debye]
Dipole Moment X = 2.364762288 [debye]
Dipole Moment Y = 4.557395529 [debye]
Dipole Moment Z = 1.856195433 [debye]
Electronic Energy = -337013.6192 [kCalories]
Nuclear Repulsion Energy = 146907.0974 [kCalories]
Rms Gradient = 0.09158088 [kCalories/angstrom]
Total Potential Energy = -190106.5218 [kCalories]
Publication: mirek-20150924050725
Title: rda test from hyperchem Authored by : Mirek
Total time = 171.219000101 number of systems analyzed = 469