/9H2O/7H2O-OH-H3O-BF3/gas CONF16

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497680
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF16_orca
B	0.566359	-1.212563	1.099214
F	-0.061434	-0.135939	0.467655
F	0.316708	-1.183003	2.465446
F	0.015669	-2.419457	0.570492
O	1.985432	-1.107923	0.772423
H	2.510015	-1.775576	1.219908
H	-2.392140	3.053615	0.762837
H	2.566863	-1.147477	-2.441314
O	-1.714099	2.379405	0.684384
H	-1.107722	2.228014	-0.712122
O	-2.811879	0.124772	1.615484
H	-2.153622	-0.220299	2.227053
H	-2.107194	1.543441	1.043602
H	-2.787624	-0.492987	0.867997
O	1.952076	-0.610619	-1.938117
H	2.039336	-0.881609	-0.999710
O	1.786721	2.177553	-1.430427
H	2.028010	2.144207	-0.471590
H	2.034203	1.300298	-1.771537
O	-2.313419	-1.764919	-0.598185
H	-1.514057	-2.132381	-0.176500
H	-2.869863	-2.510092	-0.836410
O	-0.911406	-0.229667	-2.514224
H	-1.458244	-0.769737	-1.914173
H	-0.000476	-0.546093	-2.397749
O	-0.680159	2.138629	-1.632816
H	0.372840	2.222056	-1.537993
H	-0.856633	1.193218	-2.000287
O	2.259676	1.783896	1.191341
H	1.393935	1.916808	1.588382
H	2.362862	0.819557	1.186618

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.459969
B1	F3	1.389169
B1	F4	1.428075
B1	F2	1.397179
O5	H6	0.959787
H7	O9	0.959403
H8	O15	0.958847
O9	H13	0.991159
H10	O26	1.019057
O11	H12	0.962493
O11	H14	0.970026
O15	H16	0.980641
O17	H18	0.989293
O17	H19	0.973232
O20	H21	0.975616
O20	H22	0.960033
O23	H25	0.971332
O23	H24	0.975074
O26	H28	1.029553
O26	H27	1.060546
O29	H31	0.969855
O29	H30	0.961673

Total SCF energy

	Value	Units
Total Energy	-1010.56006707	Eh
Nuclear Repulsion	1124.79400098	Eh
Electronic Energy	-2135.35406805	Eh
One Electron Energy	-3642.98608606	Eh
Two Electron Energy	1507.63201800	Eh
Potential Energy	-2014.95653301	Eh
Kinetic Energy	1004.39646594	Eh
Virial Ratio	2.00613662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63221	2.36151	-0.27070
y	10.02341	-11.06848	-1.04508
z	-10.71548	10.16578	-0.54971
μ [Debye]			3.07929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56006707	Eh
Dispersion correction	-0.01389603	Eh
Final Single Point Energy	-1010.46130916	Eh
Nuclear Repulsion	1124.79400098	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF16_orca
B	0.566993	-1.212408	1.098909
F	-0.060291	-0.135709	0.467572
F	0.317234	-1.182966	2.465219
F	0.015360	-2.419141	0.570167
O	1.986031	-1.108927	0.771997
H	2.510204	-1.776834	1.219682
H	-2.397153	3.050725	0.759119
H	2.565853	-1.147300	-2.442408
O	-1.716980	2.378966	0.684185
H	-1.107818	2.225866	-0.710334
O	-2.811790	0.123250	1.612867
H	-2.154319	-0.221446	2.225120
H	-2.108983	1.542116	1.043036
H	-2.786014	-0.494383	0.865209
O	1.949283	-0.614053	-1.938237
H	2.044259	-0.880202	-0.999150
O	1.788502	2.175824	-1.431705
H	2.030965	2.144568	-0.473151
H	2.034229	1.297315	-1.771393
O	-2.313505	-1.763342	-0.594852
H	-1.513016	-2.131744	-0.175762
H	-2.870086	-2.507362	-0.831468
O	-0.912910	-0.227683	-2.513925
H	-1.459948	-0.768198	-1.914435
H	-0.002292	-0.545742	-2.398833
O	-0.679030	2.140263	-1.630870
H	0.373489	2.222214	-1.534321
H	-0.855783	1.196830	-2.002892
O	2.260414	1.784341	1.191003
H	1.397102	1.920526	1.591654
H	2.360713	0.819827	1.187631

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.459880
B1	F3	1.389262
B1	F4	1.428311
B1	F2	1.396908
O5	H6	0.959833
H7	O9	0.958911
H8	O15	0.958488
O9	H13	0.991342
H10	O26	1.019104
O11	H12	0.962256
O11	H14	0.970117
O15	H16	0.980683
O17	H18	0.989238
O17	H19	0.973421
O20	H21	0.975776
O20	H22	0.958820
O23	H25	0.971408
O23	H24	0.975087
O26	H28	1.029421
O26	H27	1.060110
O29	H31	0.969721
O29	H30	0.961444

Total SCF energy

	Value	Units
Total Energy	-1010.56009195	Eh
Nuclear Repulsion	1124.85202167	Eh
Electronic Energy	-2135.41211361	Eh
One Electron Energy	-3643.10546631	Eh
Two Electron Energy	1507.69335269	Eh
Potential Energy	-2014.96090340	Eh
Kinetic Energy	1004.40081145	Eh
Virial Ratio	2.00613229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63237	2.36592	-0.26644
y	10.02589	-11.06680	-1.04091
z	-10.71406	10.16221	-0.55185
μ [Debye]			3.07024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56009195	Eh
Dispersion correction	-0.01389577	Eh
Final Single Point Energy	-1010.4613177	Eh
Nuclear Repulsion	1124.85202167	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF16_orca
B	0.568521	-1.211628	1.098096
F	-0.058061	-0.134504	0.467714
F	0.318996	-1.182872	2.464610
F	0.015406	-2.418043	0.569113
O	1.987561	-1.109452	0.771183
H	2.511123	-1.777801	1.219015
H	-2.405577	3.045358	0.753483
H	2.565187	-1.148290	-2.443315
O	-1.721179	2.377796	0.683528
H	-1.107754	2.228462	-0.708487
O	-2.811776	0.120564	1.607850
H	-2.155906	-0.223131	2.222096
H	-2.110961	1.538817	1.040699
H	-2.783066	-0.497563	0.860373
O	1.949890	-0.615040	-1.938146
H	2.039017	-0.887903	-1.000426
O	1.790902	2.174230	-1.432127
H	2.033668	2.144597	-0.473801
H	2.034119	1.294422	-1.770627
O	-2.312764	-1.760497	-0.590941
H	-1.511510	-2.129245	-0.173026
H	-2.871070	-2.503682	-0.822533
O	-0.914068	-0.224939	-2.515160
H	-1.462023	-0.765254	-1.916454
H	-0.003986	-0.544388	-2.399264
O	-0.677837	2.141820	-1.628674
H	0.374164	2.222912	-1.532988
H	-0.855487	1.198589	-1.999727
O	2.263389	1.785235	1.192010
H	1.402858	1.926340	1.596519
H	2.358922	0.820360	1.188986

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.459790
B1	F3	1.389406
B1	F4	1.428704
B1	F2	1.396489
O5	H6	0.959876
H7	O9	0.958610
H8	O15	0.958197
O9	H13	0.991659
H10	O26	1.019353
O11	H12	0.962076
O11	H14	0.970375
O15	H16	0.980672
O17	H18	0.989041
O17	H19	0.973550
O20	H21	0.976031
O20	H22	0.957948
O23	H25	0.971457
O23	H24	0.975010
O26	H28	1.029041
O26	H27	1.059452
O29	H31	0.969598
O29	H30	0.961276

Total SCF energy

	Value	Units
Total Energy	-1010.56015692	Eh
Nuclear Repulsion	1124.90630121	Eh
Electronic Energy	-2135.46645813	Eh
One Electron Energy	-3643.20767876	Eh
Two Electron Energy	1507.74122063	Eh
Potential Energy	-2014.96565838	Eh
Kinetic Energy	1004.40550147	Eh
Virial Ratio	2.00612766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65503	2.37592	-0.27911
y	10.01525	-11.06227	-1.04703
z	-10.70613	10.15638	-0.54975
μ [Debye]			3.08845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56015692	Eh
Dispersion correction	-0.01389656	Eh
Final Single Point Energy	-1010.4613277	Eh
Nuclear Repulsion	1124.90630121	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF16_orca
B	0.568965	-1.211247	1.097885
F	-0.056903	-0.133781	0.467768
F	0.319728	-1.182982	2.464476
F	0.015070	-2.417367	0.568380
O	1.987865	-1.109979	0.770738
H	2.511165	-1.778398	1.218733
H	-2.411704	3.042196	0.749164
H	2.564383	-1.149032	-2.444391
O	-1.724518	2.376766	0.682514
H	-1.106804	2.229622	-0.706706
O	-2.812245	0.118755	1.604293
H	-2.157488	-0.223844	2.220509
H	-2.113062	1.536746	1.039122
H	-2.781056	-0.500014	0.857098
O	1.948407	-0.616692	-1.938763
H	2.040122	-0.887548	-1.000658
O	1.792292	2.172748	-1.431455
H	2.034732	2.143636	-0.473240
H	2.034034	1.292247	-1.769129
O	-2.312383	-1.758838	-0.588585
H	-1.510288	-2.127101	-0.171580
H	-2.873001	-2.502410	-0.815890
O	-0.915294	-0.223306	-2.515948
H	-1.462878	-0.762977	-1.916619
H	-0.005381	-0.543128	-2.400231
O	-0.677209	2.142760	-1.627355
H	0.374689	2.223528	-1.534204
H	-0.855744	1.199765	-1.997989
O	2.267135	1.785844	1.193714
H	1.407280	1.928571	1.599164
H	2.360780	0.820768	1.188739

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.459643
B1	F3	1.389420
B1	F4	1.428951
B1	F2	1.396313
O5	H6	0.959857
H7	O9	0.958887
H8	O15	0.958369
O9	H13	0.991851
H10	O26	1.019653
O11	H12	0.962187
O11	H14	0.970643
O15	H16	0.980722
O17	H18	0.988838
O17	H19	0.973522
O20	H21	0.976149
O20	H22	0.958572
O23	H25	0.971400
O23	H24	0.974827
O26	H28	1.028826
O26	H27	1.059099
O29	H31	0.969621
O29	H30	0.961307

Total SCF energy

	Value	Units
Total Energy	-1010.56019613	Eh
Nuclear Repulsion	1124.90163748	Eh
Electronic Energy	-2135.46183361	Eh
One Electron Energy	-3643.19593157	Eh
Two Electron Energy	1507.73409796	Eh
Potential Energy	-2014.96364694	Eh
Kinetic Energy	1004.40345081	Eh
Virial Ratio	2.00612975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.66046	2.37932	-0.28115
y	10.01364	-11.05972	-1.04608
z	-10.70264	10.15411	-0.54853
μ [Debye]			3.08617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56019613	Eh
Dispersion correction	-0.01389654	Eh
Final Single Point Energy	-1010.46133413	Eh
Nuclear Repulsion	1124.90163748	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF16_orca
B	0.569951	-1.209763	1.097738
F	-0.054751	-0.131453	0.468126
F	0.321271	-1.182665	2.464323
F	0.014372	-2.415090	0.567149
O	1.988542	-1.110119	0.769864
H	2.511510	-1.778580	1.218064
H	-2.423878	3.037088	0.740969
H	2.562203	-1.150569	-2.446480
O	-1.732799	2.374419	0.678958
H	-1.107965	2.229690	-0.704172
O	-2.814184	0.115452	1.598249
H	-2.161118	-0.224842	2.217932
H	-2.119513	1.533132	1.035478
H	-2.778251	-0.504257	0.851331
O	1.947010	-0.617457	-1.939895
H	2.038762	-0.888873	-1.001917
O	1.794805	2.170451	-1.430570
H	2.039644	2.141536	-0.473316
H	2.034530	1.289552	-1.768208
O	-2.312283	-1.756182	-0.582986
H	-1.507296	-2.123759	-0.170461
H	-2.876605	-2.500592	-0.804522
O	-0.917199	-0.220572	-2.515443
H	-1.463924	-0.759685	-1.915341
H	-0.007573	-0.541598	-2.401519
O	-0.675815	2.145350	-1.624622
H	0.375378	2.223808	-1.530040
H	-0.855461	1.204267	-1.999052
O	2.275562	1.785794	1.195586
H	1.417031	1.930267	1.603527
H	2.368727	0.820639	1.190749

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.459394
B1	F3	1.389291
B1	F4	1.429338
B1	F2	1.396215
O5	H6	0.959801
H7	O9	0.959461
H8	O15	0.958801
O9	H13	0.992178
H10	O26	1.020341
O11	H12	0.962446
O11	H14	0.971194
O15	H16	0.980759
O17	H18	0.988493
O17	H19	0.973371
O20	H21	0.976368
O20	H22	0.960044
O23	H25	0.971317
O23	H24	0.974512
O26	H28	1.028644
O26	H27	1.058352
O29	H31	0.969653
O29	H30	0.961438

Total SCF energy

	Value	Units
Total Energy	-1010.56025525	Eh
Nuclear Repulsion	1124.89059225	Eh
Electronic Energy	-2135.45084751	Eh
One Electron Energy	-3643.17995449	Eh
Two Electron Energy	1507.72910698	Eh
Potential Energy	-2014.95914787	Eh
Kinetic Energy	1004.39889262	Eh
Virial Ratio	2.00613438

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.67071	2.38642	-0.28429
y	9.99764	-11.04864	-1.05100
z	-10.69933	10.15212	-0.54721
μ [Debye]			3.09730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56025525	Eh
Dispersion correction	-0.01389507	Eh
Final Single Point Energy	-1010.46133676	Eh
Nuclear Repulsion	1124.89059225	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF16_orca
B	0.570799	-1.208594	1.097807
F	-0.053376	-0.129421	0.468948
F	0.322347	-1.182469	2.464289
F	0.013952	-2.413118	0.566370
O	1.989374	-1.110374	0.769551
H	2.511828	-1.779416	1.217475
H	-2.429829	3.034905	0.737186
H	2.561036	-1.150976	-2.447343
O	-1.737253	2.373940	0.676378
H	-1.109975	2.231763	-0.704052
O	-2.815834	0.114668	1.595812
H	-2.163823	-0.224261	2.217241
H	-2.122659	1.531580	1.032310
H	-2.777948	-0.506113	0.849700
O	1.945876	-0.618013	-1.940736
H	2.039933	-0.887642	-1.002498
O	1.795125	2.169899	-1.429424
H	2.041549	2.141243	-0.472611
H	2.034556	1.288976	-1.767325
O	-2.312101	-1.755717	-0.581704
H	-1.507817	-2.122790	-0.167252
H	-2.876803	-2.499914	-0.801233
O	-0.917711	-0.219779	-2.515688
H	-1.464722	-0.759085	-1.916032
H	-0.008129	-0.540771	-2.401526
O	-0.675815	2.145981	-1.623872
H	0.375068	2.223780	-1.527849
H	-0.855638	1.204605	-1.996953
O	2.281380	1.784277	1.196158
H	1.423533	1.929103	1.605279
H	2.373774	0.819132	1.191092

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.459368
B1	F3	1.389131
B1	F4	1.429469
B1	F2	1.396307
O5	H6	0.959798
H7	O9	0.959288
H8	O15	0.958709
O9	H13	0.992369
H10	O26	1.020746
O11	H12	0.962375
O11	H14	0.971333
O15	H16	0.980733
O17	H18	0.988452
O17	H19	0.973411
O20	H21	0.976415
O20	H22	0.959641
O23	H25	0.971292
O23	H24	0.974505
O26	H28	1.028452
O26	H27	1.058125
O29	H31	0.969571
O29	H30	0.961382

Total SCF energy

	Value	Units
Total Energy	-1010.56024857	Eh
Nuclear Repulsion	1124.83433996	Eh
Electronic Energy	-2135.39458852	Eh
One Electron Energy	-3643.06788994	Eh
Two Electron Energy	1507.67330141	Eh
Potential Energy	-2014.96070471	Eh
Kinetic Energy	1004.40045614	Eh
Virial Ratio	2.00613281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.67748	2.39163	-0.28584
y	9.98680	-11.03876	-1.05197
z	-10.69471	10.15370	-0.54101
μ [Debye]			3.09331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56024857	Eh
Dispersion correction	-0.01389261	Eh
Final Single Point Energy	-1010.46134091	Eh
Nuclear Repulsion	1124.83433996	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF16_orca
B	0.570799	-1.208594	1.097807
F	-0.053376	-0.129421	0.468948
F	0.322347	-1.182469	2.464289
F	0.013952	-2.413118	0.566370
O	1.989374	-1.110374	0.769551
H	2.511828	-1.779416	1.217475
H	-2.429829	3.034905	0.737186
H	2.561036	-1.150976	-2.447343
O	-1.737253	2.373940	0.676378
H	-1.109975	2.231763	-0.704052
O	-2.815834	0.114668	1.595812
H	-2.163823	-0.224261	2.217241
H	-2.122659	1.531580	1.032310
H	-2.777948	-0.506113	0.849700
O	1.945876	-0.618013	-1.940736
H	2.039933	-0.887642	-1.002498
O	1.795125	2.169899	-1.429424
H	2.041549	2.141243	-0.472611
H	2.034556	1.288976	-1.767325
O	-2.312101	-1.755717	-0.581704
H	-1.507817	-2.122790	-0.167252
H	-2.876803	-2.499914	-0.801233
O	-0.917711	-0.219779	-2.515688
H	-1.464722	-0.759085	-1.916032
H	-0.008129	-0.540771	-2.401526
O	-0.675815	2.145981	-1.623872
H	0.375068	2.223780	-1.527849
H	-0.855638	1.204605	-1.996953
O	2.281380	1.784277	1.196158
H	1.423533	1.929103	1.605279
H	2.373774	0.819132	1.191092

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.459368
B1	F3	1.389131
B1	F4	1.429469
B1	F2	1.396307
O5	H6	0.959798
H7	O9	0.959288
H8	O15	0.958709
O9	H13	0.992369
H10	O26	1.020746
O11	H12	0.962375
O11	H14	0.971333
O15	H16	0.980733
O17	H18	0.988452
O17	H19	0.973411
O20	H21	0.976415
O20	H22	0.959641
O23	H25	0.971292
O23	H24	0.974505
O26	H28	1.028452
O26	H27	1.058125
O29	H31	0.969571
O29	H30	0.961382

Total SCF energy

	Value	Units
Total Energy	-1010.56025241	Eh
Nuclear Repulsion	1124.83433996	Eh
Electronic Energy	-2135.39459237	Eh
One Electron Energy	-3643.06808484	Eh
Two Electron Energy	1507.67349248	Eh
Potential Energy	-2014.96094319	Eh
Kinetic Energy	1004.40069078	Eh
Virial Ratio	2.00613257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.67748	2.39163	-0.28585
y	9.98680	-11.03878	-1.05198
z	-10.69471	10.15363	-0.54108
μ [Debye]			3.09342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56025241	Eh
Dispersion correction	-0.01389261	Eh
Final Single Point Energy	-1010.46134475	Eh
Nuclear Repulsion	1124.83433996	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges