/6H2O/6Agua-BF3/gas CONF63

Title:	/6H2O/6Agua-BF3/gas CONF63_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498672
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF63_orca
B	0.333583	0.413216	0.732506
F	1.491328	0.094359	1.436382
F	-0.794275	0.101728	1.497119
F	0.316878	1.746919	0.365941
O	0.319532	-0.398394	-0.541887
H	0.468394	-1.396855	-0.433628
H	-0.477640	-0.179642	-1.200739
H	-0.128499	2.750585	-1.550397
H	-3.902790	0.202865	0.320081
H	2.395636	-1.570398	1.846496
O	-1.557320	0.245521	-2.019522
H	-2.298111	0.447806	-1.407382
O	0.774708	-2.886694	-0.155662
H	0.052540	-3.321072	0.306379
H	-1.265111	1.113198	-2.370533
H	1.529349	-2.875592	0.479976
O	-3.257498	0.858183	0.044122
H	-2.569485	0.842673	0.721347
O	-0.418312	2.698622	-2.467917
H	0.388489	2.665502	-2.984943
O	2.692166	-2.475237	1.670204
H	3.584515	-2.388489	1.323389

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	F4	1.383262
B1	F2	1.391936
B1	O5	1.510955
B1	F3	1.397756
O5	H6	1.015285
O5	H7	1.057082
H8	O19	0.963605
H9	O17	0.960207
H10	O21	0.968371
O11	H12	0.982042
O11	H15	0.980540
O13	H16	0.986733
O13	H14	0.961089
O17	H18	0.965524
O19	H20	0.958823
O21	H22	0.961297

Total SCF energy

	Value	Units
Total Energy	-781.68676587	Eh
Nuclear Repulsion	668.91621927	Eh
Electronic Energy	-1450.60298514	Eh
One Electron Energy	-2416.77142138	Eh
Two Electron Energy	966.16843624	Eh
Potential Energy	-1558.67565345	Eh
Kinetic Energy	776.98888758	Eh
Virial Ratio	2.00604626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.18650	3.46374	0.27724
y	-5.90213	5.00880	-0.89333
z	-8.75391	8.51138	-0.24253
μ [Debye]			2.45613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68676587	Eh
Dispersion correction	-0.00799506	Eh
Final Single Point Energy	-781.61850418	Eh
Nuclear Repulsion	668.91621927	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF63_orca
B	0.333868	0.413998	0.734442
F	1.491965	0.094492	1.436621
F	-0.792386	0.103029	1.501190
F	0.317339	1.747913	0.368164
O	0.318589	-0.398140	-0.539600
H	0.464162	-1.396573	-0.429866
H	-0.479525	-0.178696	-1.197445
H	-0.125137	2.750043	-1.551449
H	-3.901019	0.201271	0.314662
H	2.396279	-1.568534	1.845350
O	-1.557097	0.246653	-2.018266
H	-2.297983	0.445999	-1.406217
O	0.772685	-2.885466	-0.155763
H	0.052568	-3.324602	0.302781
H	-1.265806	1.115720	-2.366292
H	1.527004	-2.874612	0.479863
O	-3.255774	0.855938	0.041790
H	-2.571496	0.839705	0.721802
O	-0.415309	2.696431	-2.468622
H	0.391357	2.660062	-2.986159
O	2.691889	-2.471745	1.666072
H	3.581903	-2.384074	1.318247

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	F4	1.383388
B1	F2	1.391520
B1	O5	1.510955
B1	F3	1.397516
O5	H6	1.014939
O5	H7	1.057309
H8	O19	0.963473
H9	O17	0.958848
H10	O21	0.967117
O11	H12	0.981455
O11	H15	0.980434
O13	H16	0.986476
O13	H14	0.960037
O17	H18	0.964840
O19	H20	0.959102
O21	H22	0.959580

Total SCF energy

	Value	Units
Total Energy	-781.68679829	Eh
Nuclear Repulsion	669.10491178	Eh
Electronic Energy	-1450.79171007	Eh
One Electron Energy	-2417.14651136	Eh
Two Electron Energy	966.35480129	Eh
Potential Energy	-1558.69313469	Eh
Kinetic Energy	777.00633640	Eh
Virial Ratio	2.00602371

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19777	3.46537	0.26760
y	-5.91291	5.01445	-0.89846
z	-8.76953	8.52739	-0.24214
μ [Debye]			2.46106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68679829	Eh
Dispersion correction	-0.00799809	Eh
Final Single Point Energy	-781.61852999	Eh
Nuclear Repulsion	669.10491178	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF63_orca
B	0.333786	0.416512	0.739409
F	1.492641	0.097661	1.439531
F	-0.790613	0.105556	1.508156
F	0.316425	1.750510	0.372550
O	0.317373	-0.396129	-0.534302
H	0.458442	-1.394955	-0.423853
H	-0.479282	-0.174574	-1.194037
H	-0.115150	2.747786	-1.552357
H	-3.899485	0.193477	0.305816
H	2.394568	-1.564145	1.840159
O	-1.556999	0.248564	-2.013930
H	-2.296607	0.450588	-1.401840
O	0.766187	-2.883324	-0.155275
H	0.050582	-3.332966	0.298308
H	-1.262388	1.116432	-2.362422
H	1.521719	-2.870968	0.478585
O	-3.254895	0.849711	0.039087
H	-2.575365	0.832578	0.723073
O	-0.408279	2.690928	-2.468296
H	0.396712	2.644940	-2.988294
O	2.691535	-2.465086	1.657749
H	3.577151	-2.374272	1.303436

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	F4	1.383632
B1	F2	1.390964
B1	O5	1.510958
B1	F3	1.397118
O5	H6	1.014767
O5	H7	1.057826
H8	O19	0.963380
H9	O17	0.957749
H10	O21	0.966001
O11	H12	0.981065
O11	H15	0.980529
O13	H16	0.986286
O13	H14	0.959169
O17	H18	0.964309
O19	H20	0.959439
O21	H22	0.958176

Total SCF energy

	Value	Units
Total Energy	-781.68686401	Eh
Nuclear Repulsion	669.42510418	Eh
Electronic Energy	-1451.11196819	Eh
One Electron Energy	-2417.78431651	Eh
Two Electron Energy	966.67234832	Eh
Potential Energy	-1558.70631761	Eh
Kinetic Energy	777.01945360	Eh
Virial Ratio	2.00600681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.20161	3.46090	0.25929
y	-5.94192	5.03421	-0.90772
z	-8.81723	8.56255	-0.25468
μ [Debye]			2.48530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68686401	Eh
Dispersion correction	-0.00800463	Eh
Final Single Point Energy	-781.61854331	Eh
Nuclear Repulsion	669.42510418	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF63_orca
B	0.333162	0.418760	0.743372
F	1.492991	0.101333	1.442381
F	-0.790127	0.107702	1.513402
F	0.314595	1.752616	0.375501
O	0.315639	-0.394411	-0.529956
H	0.453931	-1.393671	-0.419252
H	-0.481644	-0.172592	-1.189409
H	-0.106368	2.745108	-1.553525
H	-3.898862	0.185568	0.299028
H	2.392792	-1.560020	1.835907
O	-1.555675	0.251071	-2.011720
H	-2.295876	0.450818	-1.398933
O	0.761831	-2.882074	-0.154811
H	0.048034	-3.338734	0.294758
H	-1.261380	1.120006	-2.358207
H	1.517559	-2.869703	0.478799
O	-3.255176	0.845396	0.038123
H	-2.577998	0.827296	0.724555
O	-0.400174	2.687014	-2.469227
H	0.404182	2.632726	-2.989423
O	2.692052	-2.459876	1.650836
H	3.574560	-2.365496	1.288994

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	F4	1.383779
B1	F2	1.390891
B1	O5	1.510933
B1	F3	1.396954
O5	H6	1.014840
O5	H7	1.058179
H8	O19	0.963435
H9	O17	0.958006
H10	O21	0.966203
O11	H12	0.981481
O11	H15	0.980669
O13	H16	0.986276
O13	H14	0.959248
O17	H18	0.964410
O19	H20	0.959448
O21	H22	0.958466

Total SCF energy

	Value	Units
Total Energy	-781.68692498	Eh
Nuclear Repulsion	669.57261283	Eh
Electronic Energy	-1451.25953782	Eh
One Electron Energy	-2418.07974422	Eh
Two Electron Energy	966.82020641	Eh
Potential Energy	-1558.70594997	Eh
Kinetic Energy	777.01902499	Eh
Virial Ratio	2.00600745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.20332	3.45271	0.24939
y	-5.97171	5.05194	-0.91977
z	-8.85230	8.58974	-0.26257
μ [Debye]			2.51254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68692498	Eh
Dispersion correction	-0.00800856	Eh
Final Single Point Energy	-781.61855514	Eh
Nuclear Repulsion	669.57261283	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF63_orca
B	0.330181	0.422037	0.749388
F	1.490353	0.106263	1.448999
F	-0.793160	0.111343	1.519360
F	0.311178	1.755636	0.380155
O	0.313014	-0.391869	-0.523325
H	0.447376	-1.391936	-0.413260
H	-0.482376	-0.168347	-1.185615
H	-0.091989	2.739908	-1.555304
H	-3.898586	0.171437	0.293115
H	2.390865	-1.552621	1.827660
O	-1.554116	0.254322	-2.007607
H	-2.294763	0.455219	-1.394514
O	0.755235	-2.881178	-0.154368
H	0.043460	-3.344017	0.292563
H	-1.257456	1.122604	-2.354561
H	1.512317	-2.868625	0.477914
O	-3.257383	0.837245	0.038828
H	-2.582208	0.820133	0.727773
O	-0.386031	2.680178	-2.470944
H	0.417769	2.614953	-2.990513
O	2.693096	-2.451663	1.639432
H	3.571249	-2.352166	1.265926

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	F4	1.383900
B1	F2	1.391103
B1	O5	1.510806
B1	F3	1.396883
O5	H6	1.015038
O5	H7	1.058884
H8	O19	0.963548
H9	O17	0.958699
H10	O21	0.966980
O11	H12	0.982243
O11	H15	0.980968
O13	H16	0.986464
O13	H14	0.959474
O17	H18	0.964779
O19	H20	0.959323
O21	H22	0.959458

Total SCF energy

	Value	Units
Total Energy	-781.68702580	Eh
Nuclear Repulsion	669.76507684	Eh
Electronic Energy	-1451.45210264	Eh
One Electron Energy	-2418.46549040	Eh
Two Electron Energy	967.01338776	Eh
Potential Energy	-1558.69907569	Eh
Kinetic Energy	777.01204989	Eh
Virial Ratio	2.00601661

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.18124	3.42500	0.24376
y	-6.00941	5.08003	-0.92937
z	-8.90914	8.63043	-0.27871
μ [Debye]			2.54285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6870258	Eh
Dispersion correction	-0.00801395	Eh
Final Single Point Energy	-781.61856697	Eh
Nuclear Repulsion	669.76507684	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF63_orca
B	0.319575	0.428953	0.765294
F	1.480034	0.117011	1.467816
F	-0.804278	0.118755	1.534870
F	0.299840	1.761916	0.393293
O	0.304281	-0.386006	-0.506020
H	0.432660	-1.387429	-0.399403
H	-0.488875	-0.159444	-1.173359
H	-0.052088	2.728174	-1.560406
H	-3.896007	0.132812	0.280283
H	2.387170	-1.534003	1.802988
O	-1.550177	0.263760	-1.998132
H	-2.292902	0.466317	-1.385829
O	0.737988	-2.879297	-0.152687
H	0.031886	-3.352296	0.293300
H	-1.247048	1.130232	-2.345815
H	1.500256	-2.864255	0.474223
O	-3.265470	0.816618	0.042294
H	-2.593716	0.802785	0.735506
O	-0.345169	2.664243	-2.476271
H	0.458128	2.565556	-2.992422
O	2.698630	-2.430125	1.608237
H	3.563246	-2.315371	1.203080

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	F4	1.384039
B1	F2	1.391945
B1	O5	1.510176
B1	F3	1.396967
O5	H6	1.015232
O5	H7	1.061022
H8	O19	0.963739
H9	O17	0.960107
H10	O21	0.968488
O11	H12	0.983659
O11	H15	0.981603
O13	H16	0.987064
O13	H14	0.959798
O17	H18	0.965395
O19	H20	0.959915
O21	H22	0.961708

Total SCF energy

	Value	Units
Total Energy	-781.68718061	Eh
Nuclear Repulsion	670.16332477	Eh
Electronic Energy	-1451.85050538	Eh
One Electron Energy	-2419.24937800	Eh
Two Electron Energy	967.39887263	Eh
Potential Energy	-1558.68314143	Eh
Kinetic Energy	776.99596083	Eh
Virial Ratio	2.00603764

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.09726	3.33219	0.23493
y	-6.09262	5.13932	-0.95330
z	-9.06237	8.73753	-0.32485
μ [Debye]			2.62865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68718061	Eh
Dispersion correction	-0.00802698	Eh
Final Single Point Energy	-781.61854532	Eh
Nuclear Repulsion	670.16332477	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF63_orca
B	0.318960	0.427118	0.763216
F	1.478457	0.113707	1.466787
F	-0.805848	0.117043	1.531678
F	0.300455	1.760180	0.392073
O	0.304379	-0.387239	-0.508418
H	0.434636	-1.388276	-0.401909
H	-0.488747	-0.160851	-1.175594
H	-0.056429	2.730173	-1.559949
H	-3.896182	0.137978	0.285245
H	2.389652	-1.535788	1.804440
O	-1.551070	0.262555	-1.999931
H	-2.294163	0.464505	-1.388545
O	0.740508	-2.880037	-0.153133
H	0.033613	-3.347032	0.297574
H	-1.248674	1.129004	-2.347692
H	1.503591	-2.865069	0.472643
O	-3.265586	0.819208	0.042735
H	-2.592182	0.806214	0.734159
O	-0.348106	2.665978	-2.476198
H	0.455827	2.572485	-2.991076
O	2.698891	-2.432422	1.610092
H	3.565995	-2.320533	1.212665

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	F4	1.383887
B1	F2	1.392003
B1	O5	1.510114
B1	F3	1.397095
O5	H6	1.015079
O5	H7	1.060860
H8	O19	0.963695
H9	O17	0.959446
H10	O21	0.968170
O11	H12	0.983242
O11	H15	0.981384
O13	H16	0.986973
O13	H14	0.959647
O17	H18	0.965251
O19	H20	0.959244
O21	H22	0.960384

Total SCF energy

	Value	Units
Total Energy	-781.68716784	Eh
Nuclear Repulsion	670.12105896	Eh
Electronic Energy	-1451.80822680	Eh
One Electron Energy	-2419.16244986	Eh
Two Electron Energy	967.35422307	Eh
Potential Energy	-1558.68987058	Eh
Kinetic Energy	777.00270274	Eh
Virial Ratio	2.00602889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.08750	3.33094	0.24344
y	-6.06890	5.12470	-0.94420
z	-9.03982	8.72415	-0.31567
μ [Debye]			2.60510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68716784	Eh
Dispersion correction	-0.00802502	Eh
Final Single Point Energy	-781.61856048	Eh
Nuclear Repulsion	670.12105896	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF63_orca
B	0.314161	0.424741	0.764064
F	1.471481	0.108507	1.470338
F	-0.812577	0.115161	1.530351
F	0.298522	1.758072	0.394734
O	0.301209	-0.388214	-0.508121
H	0.433506	-1.388798	-0.402514
H	-0.491298	-0.161047	-1.176223
H	-0.053625	2.731173	-1.560264
H	-3.895486	0.137468	0.289872
H	2.393344	-1.535506	1.800120
O	-1.552289	0.263170	-2.001034
H	-2.296573	0.464671	-1.392144
O	0.740594	-2.880487	-0.152706
H	0.034285	-3.338139	0.308387
H	-1.248609	1.128833	-2.348760
H	1.507260	-2.864396	0.468560
O	-3.268395	0.819605	0.043765
H	-2.593007	0.808473	0.732947
O	-0.341969	2.665700	-2.477356
H	0.463674	2.569514	-2.988716
O	2.703223	-2.431122	1.604749
H	3.570548	-2.318473	1.210767

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	F4	1.383626
B1	F2	1.392198
B1	O5	1.509807
B1	F3	1.397345
O5	H6	1.014802
O5	H7	1.061147
H8	O19	0.963580
H9	O17	0.958709
H10	O21	0.967638
O11	H12	0.982501
O11	H15	0.981075
O13	H16	0.986918
O13	H14	0.959648
O17	H18	0.965010
O19	H20	0.959063
O21	H22	0.959252

Total SCF energy

	Value	Units
Total Energy	-781.68715078	Eh
Nuclear Repulsion	670.11316376	Eh
Electronic Energy	-1451.80031454	Eh
One Electron Energy	-2419.13514840	Eh
Two Electron Energy	967.33483386	Eh
Potential Energy	-1558.69691054	Eh
Kinetic Energy	777.00975976	Eh
Virial Ratio	2.00601973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04096	3.29750	0.25654
y	-6.04033	5.10597	-0.93436
z	-9.04538	8.73193	-0.31345
μ [Debye]			2.58850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68715078	Eh
Dispersion correction	-0.00802485	Eh
Final Single Point Energy	-781.61856125	Eh
Nuclear Repulsion	670.11316376	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF63_orca
B	0.314161	0.424741	0.764064
F	1.471481	0.108507	1.470338
F	-0.812577	0.115161	1.530351
F	0.298522	1.758072	0.394734
O	0.301209	-0.388214	-0.508121
H	0.433506	-1.388798	-0.402514
H	-0.491298	-0.161047	-1.176223
H	-0.053625	2.731173	-1.560264
H	-3.895486	0.137468	0.289872
H	2.393344	-1.535506	1.800120
O	-1.552289	0.263170	-2.001034
H	-2.296573	0.464671	-1.392144
O	0.740594	-2.880487	-0.152706
H	0.034285	-3.338139	0.308387
H	-1.248609	1.128833	-2.348760
H	1.507260	-2.864396	0.468560
O	-3.268395	0.819605	0.043765
H	-2.593007	0.808473	0.732947
O	-0.341969	2.665700	-2.477356
H	0.463674	2.569514	-2.988716
O	2.703223	-2.431122	1.604749
H	3.570548	-2.318473	1.210767

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	F4	1.383626
B1	F2	1.392198
B1	O5	1.509807
B1	F3	1.397345
O5	H6	1.014802
O5	H7	1.061147
H8	O19	0.963580
H9	O17	0.958709
H10	O21	0.967638
O11	H12	0.982501
O11	H15	0.981075
O13	H16	0.986918
O13	H14	0.959648
O17	H18	0.965010
O19	H20	0.959063
O21	H22	0.959252

Total SCF energy

	Value	Units
Total Energy	-781.68715146	Eh
Nuclear Repulsion	670.11316376	Eh
Electronic Energy	-1451.80031522	Eh
One Electron Energy	-2419.13516403	Eh
Two Electron Energy	967.33484881	Eh
Potential Energy	-1558.69694922	Eh
Kinetic Energy	777.00979776	Eh
Virial Ratio	2.00601968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04096	3.29752	0.25656
y	-6.04033	5.10600	-0.93433
z	-9.04538	8.73193	-0.31345
μ [Debye]			2.58845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68715146	Eh
Dispersion correction	-0.00802485	Eh
Final Single Point Energy	-781.61856193	Eh
Nuclear Repulsion	670.11316376	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