/7H2O/7H2O-BF3/gas CONF124

Title:	/7H2O/7H2O-BF3/gas CONF124_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496479
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF124_orca
O	0.363113	2.021177	1.029160
H	0.930599	1.476565	1.697600
H	0.951736	2.295919	0.214096
H	1.070464	-0.122996	2.967325
O	1.520729	0.499292	-2.481901
H	1.484910	-0.221203	-1.843172
O	-1.295526	0.361012	0.146238
H	-0.367007	1.386718	0.683850
H	0.656752	0.445351	-2.944274
H	-2.244486	0.466879	0.236599
O	1.680207	0.580026	2.624385
H	2.369300	0.107132	2.150373
O	-0.007046	-1.325443	3.375056
H	-0.720402	-1.058119	3.957176
H	-0.434996	-1.646544	2.564774
O	1.766086	2.567979	-0.952102
H	1.543630	3.368505	-1.431239
H	1.698165	1.802816	-1.601924
O	-0.962199	0.082586	-3.540621
H	-1.302486	-0.418864	-2.785590
H	-0.916190	-0.549969	-4.260113
B	-0.878250	-1.026259	-0.064743
F	-1.313262	-1.854858	0.987375
F	-1.418226	-1.524836	-1.260084
F	0.518849	-1.035820	-0.117328

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042252
O1	H2	1.032209
O1	H8	1.027060
H4	O11	0.991783
O5	H6	0.963520
O5	H9	0.981404
O7	H10	0.959113
O7	B22	1.463951
O11	H12	0.960815
O13	H15	0.970981
O13	H14	0.958751
O16	H18	1.006159
O16	H17	0.959115
O19	H21	0.959120
O19	H20	0.968152
B22	F23	1.408107
B22	F24	1.403208
B22	F25	1.398121

Total SCF energy

	Value	Units
Total Energy	-857.97881710	Eh
Nuclear Repulsion	804.67562900	Eh
Electronic Energy	-1662.65444611	Eh
One Electron Energy	-2793.13808836	Eh
Two Electron Energy	1130.48364226	Eh
Potential Energy	-1710.80326867	Eh
Kinetic Energy	852.82445156	Eh
Virial Ratio	2.00604388

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07392	-7.57159	-0.49767
y	12.36741	-11.48520	0.88221
z	0.30856	-0.28442	0.02415
μ [Debye]			2.57533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9788171	Eh
Dispersion correction	-0.0097028	Eh
Final Single Point Energy	-857.90115476	Eh
Nuclear Repulsion	804.675629	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF124_orca
O	0.363024	2.021275	1.028854
H	0.930907	1.476693	1.697019
H	0.951134	2.296060	0.213487
H	1.069662	-0.122310	2.967563
O	1.521162	0.498927	-2.481911
H	1.484857	-0.221743	-1.843384
O	-1.295502	0.360873	0.146344
H	-0.367141	1.386665	0.683943
H	0.657022	0.445871	-2.944101
H	-2.244495	0.466650	0.236767
O	1.679785	0.580287	2.624340
H	2.368942	0.106977	2.150948
O	-0.006899	-1.325784	3.375199
H	-0.720222	-1.058364	3.957310
H	-0.434830	-1.646418	2.564710
O	1.766774	2.567689	-0.952043
H	1.544768	3.368722	-1.430800
H	1.697204	1.802972	-1.602188
O	-0.961700	0.082569	-3.540020
H	-1.302929	-0.419205	-2.785672
H	-0.916874	-0.549218	-4.260268
B	-0.878098	-1.026364	-0.064774
F	-1.312475	-1.855049	0.987516
F	-1.418576	-1.525038	-1.259863
F	0.518982	-1.035719	-0.118030

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042211
O1	H2	1.032233
O1	H8	1.027051
H4	O11	0.991814
O5	H6	0.963535
O5	H9	0.981414
O7	H10	0.959142
O7	B22	1.463975
O11	H12	0.960760
O13	H15	0.970991
O13	H14	0.958747
O16	H18	1.006141
O16	H17	0.959244
O19	H21	0.959125
O19	H20	0.968119
B22	F23	1.408090
B22	F24	1.403221
B22	F25	1.398126

Total SCF energy

	Value	Units
Total Energy	-857.97880951	Eh
Nuclear Repulsion	804.68265146	Eh
Electronic Energy	-1662.66146097	Eh
One Electron Energy	-2793.15277026	Eh
Two Electron Energy	1130.49130929	Eh
Potential Energy	-1710.80296858	Eh
Kinetic Energy	852.82415907	Eh
Virial Ratio	2.00604421

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06988	-7.57117	-0.50129
y	12.36975	-11.48566	0.88409
z	0.30868	-0.28538	0.02330
μ [Debye]			2.58395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97880951	Eh
Dispersion correction	-0.00970285	Eh
Final Single Point Energy	-857.90114106	Eh
Nuclear Repulsion	804.68265146	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF124_orca
O	0.362944	2.021361	1.028765
H	0.930346	1.476863	1.697432
H	0.951631	2.295915	0.213746
H	1.069766	-0.122549	2.967491
O	1.520952	0.499168	-2.482120
H	1.485072	-0.221710	-1.843805
O	-1.295441	0.360771	0.146412
H	-0.367091	1.386759	0.683572
H	0.656694	0.445979	-2.944059
H	-2.244443	0.466624	0.236668
O	1.679567	0.580353	2.624336
H	2.368827	0.107390	2.150745
O	-0.006954	-1.325781	3.375153
H	-0.720237	-1.058505	3.957379
H	-0.434924	-1.646556	2.564733
O	1.766782	2.567847	-0.952092
H	1.544204	3.368406	-1.431364
H	1.698660	1.802687	-1.601895
O	-0.962306	0.082884	-3.540099
H	-1.302752	-0.418882	-2.785389
H	-0.916622	-0.549325	-4.259915
B	-0.878090	-1.026486	-0.064702
F	-1.312556	-1.855144	0.987582
F	-1.418533	-1.525123	-1.259807
F	0.518988	-1.035935	-0.117811

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042204
O1	H2	1.032249
O1	H8	1.027049
H4	O11	0.991808
O5	H6	0.963534
O5	H9	0.981406
O7	H10	0.959143
O7	B22	1.463978
O11	H12	0.960761
O13	H15	0.970997
O13	H14	0.958747
O16	H18	1.006158
O16	H17	0.959238
O19	H21	0.959120
O19	H20	0.968122
B22	F23	1.408097
B22	F24	1.403208
B22	F25	1.398119

Total SCF energy

	Value	Units
Total Energy	-857.97882005	Eh
Nuclear Repulsion	804.67101968	Eh
Electronic Energy	-1662.64983973	Eh
One Electron Energy	-2793.12932163	Eh
Two Electron Energy	1130.47948190	Eh
Potential Energy	-1710.80313821	Eh
Kinetic Energy	852.82431817	Eh
Virial Ratio	2.00604404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07180	-7.57034	-0.49854
y	12.36983	-11.48696	0.88287
z	0.30827	-0.28443	0.02384
μ [Debye]			2.57784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97882005	Eh
Dispersion correction	-0.00970261	Eh
Final Single Point Energy	-857.90115801	Eh
Nuclear Repulsion	804.67101968	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF124_orca
O	0.362867	2.021422	1.028656
H	0.930248	1.476928	1.697356
H	0.951683	2.295916	0.213734
H	1.069626	-0.122481	2.967476
O	1.521061	0.499113	-2.482237
H	1.485057	-0.221325	-1.843436
O	-1.295408	0.360574	0.146504
H	-0.367126	1.386751	0.683468
H	0.657167	0.445127	-2.944745
H	-2.244406	0.466379	0.236696
O	1.679314	0.580567	2.624449
H	2.368636	0.107701	2.150802
O	-0.007008	-1.325649	3.375156
H	-0.720376	-1.058819	3.957477
H	-0.434863	-1.646660	2.564755
O	1.766932	2.567680	-0.952192
H	1.545082	3.368578	-1.431121
H	1.698129	1.802831	-1.602263
O	-0.962307	0.083138	-3.539875
H	-1.302889	-0.418542	-2.785154
H	-0.917188	-0.548966	-4.259819
B	-0.877981	-1.026651	-0.064679
F	-1.312280	-1.855368	0.987642
F	-1.418547	-1.525272	-1.259725
F	0.519085	-1.036001	-0.117921

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042185
O1	H2	1.032257
O1	H8	1.027060
H4	O11	0.991798
O5	H6	0.963532
O5	H9	0.981397
O7	H10	0.959128
O7	B22	1.463980
O11	H12	0.960785
O13	H15	0.971009
O13	H14	0.958744
O16	H18	1.006141
O16	H17	0.959181
O19	H21	0.959120
O19	H20	0.968134
B22	F23	1.408108
B22	F24	1.403200
B22	F25	1.398111

Total SCF energy

	Value	Units
Total Energy	-857.97880925	Eh
Nuclear Repulsion	804.67109822	Eh
Electronic Energy	-1662.64990747	Eh
One Electron Energy	-2793.12952648	Eh
Two Electron Energy	1130.47961902	Eh
Potential Energy	-1710.80311307	Eh
Kinetic Energy	852.82430382	Eh
Virial Ratio	2.00604404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07075	-7.56982	-0.49907
y	12.37096	-11.48815	0.88280
z	0.30800	-0.28438	0.02362
μ [Debye]			2.57836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97880925	Eh
Dispersion correction	-0.00970253	Eh
Final Single Point Energy	-857.90114616	Eh
Nuclear Repulsion	804.67109822	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF124_orca
O	0.362771	2.021476	1.028436
H	0.930308	1.477028	1.697066
H	0.951430	2.295958	0.213433
H	1.069149	-0.122092	2.967599
O	1.521172	0.499098	-2.482531
H	1.485257	-0.221537	-1.843948
O	-1.295366	0.360345	0.146602
H	-0.367215	1.386680	0.683447
H	0.656751	0.445935	-2.944144
H	-2.244372	0.466104	0.236726
O	1.678981	0.580811	2.624495
H	2.368313	0.107743	2.151063
O	-0.006978	-1.325752	3.375236
H	-0.720341	-1.058964	3.957580
H	-0.434825	-1.646571	2.564747
O	1.767326	2.567569	-0.952200
H	1.545469	3.368370	-1.431283
H	1.698812	1.802637	-1.602201
O	-0.962390	0.083292	-3.539617
H	-1.303118	-0.418518	-2.785054
H	-0.917431	-0.548605	-4.259753
B	-0.877862	-1.026846	-0.064670
F	-1.311922	-1.855631	0.987713
F	-1.418598	-1.525478	-1.259616
F	0.519195	-1.036099	-0.118104

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042156
O1	H2	1.032273
O1	H8	1.027065
H4	O11	0.991810
O5	H6	0.963531
O5	H9	0.981395
O7	H10	0.959124
O7	B22	1.463982
O11	H12	0.960786
O13	H15	0.971015
O13	H14	0.958742
O16	H18	1.006139
O16	H17	0.959178
O19	H21	0.959120
O19	H20	0.968129
B22	F23	1.408120
B22	F24	1.403184
B22	F25	1.398109

Total SCF energy

	Value	Units
Total Energy	-857.97881468	Eh
Nuclear Repulsion	804.66501155	Eh
Electronic Energy	-1662.64382624	Eh
One Electron Energy	-2793.11704694	Eh
Two Electron Energy	1130.47322071	Eh
Potential Energy	-1710.80317570	Eh
Kinetic Energy	852.82436102	Eh
Virial Ratio	2.00604398

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06923	-7.56906	-0.49983
y	12.37295	-11.48945	0.88350
z	0.30807	-0.28438	0.02369
μ [Debye]			2.58084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97881468	Eh
Dispersion correction	-0.00970245	Eh
Final Single Point Energy	-857.90115327	Eh
Nuclear Repulsion	804.66501155	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF124_orca
O	0.362696	2.021589	1.028176
H	0.929709	1.477292	1.697415
H	0.951891	2.295787	0.213505
H	1.068995	-0.122026	2.967666
O	1.521157	0.499056	-2.482497
H	1.485204	-0.221918	-1.844301
O	-1.295262	0.360148	0.146669
H	-0.367159	1.386763	0.682971
H	0.656839	0.446038	-2.944351
H	-2.244287	0.465910	0.236737
O	1.678669	0.580991	2.624462
H	2.368096	0.108055	2.151066
O	-0.006966	-1.325841	3.375258
H	-0.720260	-1.059014	3.957673
H	-0.434896	-1.646551	2.564771
O	1.767745	2.567489	-0.952238
H	1.545673	3.368348	-1.431206
H	1.698737	1.802637	-1.602261
O	-0.962667	0.083598	-3.539413
H	-1.303139	-0.418337	-2.784835
H	-0.917551	-0.548293	-4.259543
B	-0.877732	-1.027036	-0.064650
F	-1.311643	-1.855856	0.987773
F	-1.418632	-1.525650	-1.259522
F	0.519313	-1.036247	-0.118272

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042125
O1	H2	1.032300
O1	H8	1.027063
H4	O11	0.991829
O5	H6	0.963530
O5	H9	0.981410
O7	H10	0.959138
O7	B22	1.463990
O11	H12	0.960771
O13	H15	0.971014
O13	H14	0.958745
O16	H18	1.006127
O16	H17	0.959219
O19	H21	0.959119
O19	H20	0.968116
B22	F23	1.408125
B22	F24	1.403178
B22	F25	1.398104

Total SCF energy

	Value	Units
Total Energy	-857.97880904	Eh
Nuclear Repulsion	804.66304676	Eh
Electronic Energy	-1662.64185580	Eh
One Electron Energy	-2793.11325288	Eh
Two Electron Energy	1130.47139709	Eh
Potential Energy	-1710.80302310	Eh
Kinetic Energy	852.82421406	Eh
Virial Ratio	2.00604415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06820	-7.56804	-0.49984
y	12.37453	-11.49093	0.88360
z	0.30810	-0.28434	0.02376
μ [Debye]			2.58109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97880904	Eh
Dispersion correction	-0.00970241	Eh
Final Single Point Energy	-857.90114869	Eh
Nuclear Repulsion	804.66304676	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF124_orca
O	0.362609	2.021593	1.028061
H	0.929879	1.477299	1.697097
H	0.951542	2.295889	0.213256
H	1.068781	-0.121872	2.967668
O	1.521186	0.499052	-2.482586
H	1.485260	-0.221795	-1.844248
O	-1.295209	0.359965	0.146742
H	-0.367232	1.386656	0.683027
H	0.656916	0.445856	-2.944498
H	-2.244247	0.465714	0.236698
O	1.678452	0.581198	2.624559
H	2.367998	0.108303	2.151297
O	-0.007011	-1.325720	3.375228
H	-0.720372	-1.059273	3.957735
H	-0.434857	-1.646651	2.564777
O	1.767868	2.567442	-0.952230
H	1.546105	3.368287	-1.431371
H	1.699211	1.802554	-1.602243
O	-0.962851	0.083874	-3.539220
H	-1.303258	-0.418058	-2.784613
H	-0.917942	-0.547987	-4.259390
B	-0.877634	-1.027199	-0.064643
F	-1.311474	-1.856067	0.987785
F	-1.418576	-1.525785	-1.259497
F	0.519403	-1.036375	-0.118306

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042107
O1	H2	1.032308
O1	H8	1.027064
H4	O11	0.991832
O5	H6	0.963528
O5	H9	0.981405
O7	H10	0.959139
O7	B22	1.463993
O11	H12	0.960771
O13	H15	0.971020
O13	H14	0.958745
O16	H18	1.006123
O16	H17	0.959222
O19	H21	0.959119
O19	H20	0.968114
B22	F23	1.408135
B22	F24	1.403169
B22	F25	1.398097

Total SCF energy

	Value	Units
Total Energy	-857.97881206	Eh
Nuclear Repulsion	804.66243250	Eh
Electronic Energy	-1662.64124457	Eh
One Electron Energy	-2793.11231095	Eh
Two Electron Energy	1130.47106639	Eh
Potential Energy	-1710.80310991	Eh
Kinetic Energy	852.82429784	Eh
Virial Ratio	2.00604405

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06768	-7.56725	-0.49957
y	12.37554	-11.49224	0.88330
z	0.30787	-0.28433	0.02354
μ [Debye]			2.58008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97881206	Eh
Dispersion correction	-0.00970235	Eh
Final Single Point Energy	-857.90115237	Eh
Nuclear Repulsion	804.6624325	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF124_orca
O	0.362609	2.021593	1.028061
H	0.929879	1.477299	1.697097
H	0.951542	2.295889	0.213256
H	1.068781	-0.121872	2.967668
O	1.521186	0.499052	-2.482586
H	1.485260	-0.221795	-1.844248
O	-1.295209	0.359965	0.146742
H	-0.367232	1.386656	0.683027
H	0.656916	0.445856	-2.944498
H	-2.244247	0.465714	0.236698
O	1.678452	0.581198	2.624559
H	2.367998	0.108303	2.151297
O	-0.007011	-1.325720	3.375228
H	-0.720372	-1.059273	3.957735
H	-0.434857	-1.646651	2.564777
O	1.767868	2.567442	-0.952230
H	1.546105	3.368287	-1.431371
H	1.699211	1.802554	-1.602243
O	-0.962851	0.083874	-3.539220
H	-1.303258	-0.418058	-2.784613
H	-0.917942	-0.547987	-4.259390
B	-0.877634	-1.027199	-0.064643
F	-1.311474	-1.856067	0.987785
F	-1.418576	-1.525785	-1.259497
F	0.519403	-1.036375	-0.118306

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.042107
O1	H2	1.032308
O1	H8	1.027064
H4	O11	0.991832
O5	H6	0.963528
O5	H9	0.981405
O7	H10	0.959139
O7	B22	1.463993
O11	H12	0.960771
O13	H15	0.971020
O13	H14	0.958745
O16	H18	1.006123
O16	H17	0.959222
O19	H21	0.959119
O19	H20	0.968114
B22	F23	1.408135
B22	F24	1.403169
B22	F25	1.398097

Total SCF energy

	Value	Units
Total Energy	-857.97881067	Eh
Nuclear Repulsion	804.66243250	Eh
Electronic Energy	-1662.64124317	Eh
One Electron Energy	-2793.11224161	Eh
Two Electron Energy	1130.47099843	Eh
Potential Energy	-1710.80309539	Eh
Kinetic Energy	852.82428472	Eh
Virial Ratio	2.00604407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06768	-7.56727	-0.49959
y	12.37554	-11.49224	0.88330
z	0.30787	-0.28431	0.02356
μ [Debye]			2.58010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97881067	Eh
Dispersion correction	-0.00970235	Eh
Final Single Point Energy	-857.90115098	Eh
Nuclear Repulsion	804.6624325	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