/9H2O/9Agua-BF3/acidity/water CONF30

Title:	/9H2O/9Agua-BF3/acidity/water CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497817
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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]

30
/9H2O/9Agua-BF3/acidity/water CONF30_orca
B	0.515961	-0.678182	1.134890
F	1.107457	0.390435	1.833638
F	1.422429	-1.106289	0.133986
F	0.343852	-1.763387	2.031152
O	-0.745106	-0.236500	0.598615
H	-1.247480	-0.964764	0.167978
H	0.062673	-3.591376	1.014602
H	-1.024945	2.912518	-0.900574
H	1.997771	2.254958	-0.785857
O	-0.381378	-1.411190	-2.916454
H	-0.460638	-0.466260	-2.682138
O	1.499832	3.226577	0.600675
H	1.449026	2.492916	1.222790
H	0.425102	-1.687644	-2.468765
H	0.562784	3.400849	0.357508
O	-1.118252	3.539773	-0.166729
H	-1.564526	3.007196	0.526369
O	-0.120411	-4.157733	0.253991
H	0.552769	-3.901767	-0.386624
O	2.152763	1.644214	-1.540844
H	2.304537	0.790295	-1.123894
O	-2.276366	1.803489	1.646622
H	-1.749649	1.039067	1.332963
H	-3.152292	1.659484	1.278576
O	-0.553506	1.210983	-1.866826
H	0.409780	1.403654	-1.867855
H	-0.684302	0.776059	-1.002472
O	-1.981127	-2.274290	-0.776242
H	-1.448043	-3.007232	-0.419529
H	-1.516474	-2.027483	-1.599567

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.407146
B1	F4	1.417948
B1	F3	1.416605
B1	O5	1.439779
O5	H6	0.983970
H7	O18	0.965820
H8	O16	0.969888
H9	O20	0.983380
O10	H11	0.976770
O10	H14	0.962945
O12	H15	0.983646
O12	H13	0.963258
O16	H17	0.981419
O18	H19	0.963887
O20	H21	0.962320
O22	H23	0.979874
O22	H24	0.960959
O25	H27	0.976409
O25	H26	0.982366
O28	H29	0.973975
O28	H30	0.977077

Solvation input


CPCM Dielectric	-0.12599792Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14930596	Eh
Nuclear Repulsion	1065.21095960	Eh
Electronic Energy	-2075.36026556	Eh
One Electron Energy	-3539.12114010	Eh
Two Electron Energy	1463.76087454	Eh
Potential Energy	-2014.06957287	Eh
Kinetic Energy	1003.92026692	Eh
Virial Ratio	2.00620471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.80177	7.81480	0.01303
y	6.52075	-8.03788	-1.51713
z	-12.28414	11.81640	-0.46774
μ [Debye]			4.03548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14930596	Eh
Dispersion correction	-0.01319552	Eh
Final Single Point Energy	-1010.05692541	Eh
CPCM Dielectric	-0.12599792	Eh
Nuclear Repulsion	1065.2109596	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF30_orca
B	0.516522	-0.676481	1.130849
F	1.109605	0.392685	1.828321
F	1.422315	-1.103320	0.130341
F	0.350477	-1.763345	2.027193
O	-0.745567	-0.237907	0.593540
H	-1.250000	-0.967929	0.168386
H	0.065991	-3.579059	1.012850
H	-1.028130	2.916818	-0.902334
H	1.997548	2.253663	-0.781163
O	-0.380816	-1.411257	-2.915863
H	-0.457291	-0.467823	-2.675777
O	1.497377	3.225062	0.606270
H	1.440166	2.489867	1.225975
H	0.427556	-1.691413	-2.473722
H	0.562091	3.399697	0.357270
O	-1.117986	3.541716	-0.165780
H	-1.563349	3.006243	0.524846
O	-0.123322	-4.155768	0.262633
H	0.548479	-3.912454	-0.383364
O	2.153107	1.647411	-1.539501
H	2.309098	0.791793	-1.126097
O	-2.269903	1.802669	1.646861
H	-1.754519	1.033716	1.326945
H	-3.152472	1.663718	1.289871
O	-0.551828	1.208610	-1.868648
H	0.411391	1.400361	-1.868093
H	-0.683946	0.775566	-1.003973
O	-1.983645	-2.272630	-0.776841
H	-1.448162	-3.004989	-0.421196
H	-1.518363	-2.025121	-1.599791

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.407597
B1	F4	1.418547
B1	F3	1.415510
B1	O5	1.440110
O5	H6	0.983941
H7	O18	0.965017
H8	O16	0.970095
H9	O20	0.983268
O10	H11	0.976503
O10	H14	0.963038
O12	H15	0.983493
O12	H13	0.963234
O16	H17	0.980838
O18	H19	0.963240
O20	H21	0.962974
O22	H23	0.979416
O22	H24	0.962121
O25	H27	0.976035
O25	H26	0.982120
O28	H29	0.974461
O28	H30	0.977238

Solvation input


CPCM Dielectric	-0.12611288Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14950227	Eh
Nuclear Repulsion	1065.53213859	Eh
Electronic Energy	-2075.68164086	Eh
One Electron Energy	-3539.77316803	Eh
Two Electron Energy	1464.09152717	Eh
Potential Energy	-2014.07344327	Eh
Kinetic Energy	1003.92394101	Eh
Virial Ratio	2.00620123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82923	7.82482	-0.00441
y	6.49898	-8.02294	-1.52396
z	-12.25548	11.78215	-0.47333
μ [Debye]			4.05616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14950227	Eh
Dispersion correction	-0.0132013	Eh
Final Single Point Energy	-1010.0570101	Eh
CPCM Dielectric	-0.12611288	Eh
Nuclear Repulsion	1065.53213859	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF30_orca
B	0.518474	-0.672408	1.116455
F	1.109916	0.397848	1.815649
F	1.422981	-1.092957	0.115114
F	0.362724	-1.762329	2.013256
O	-0.747321	-0.240386	0.582240
H	-1.256534	-0.972784	0.165766
H	0.072170	-3.547592	1.010656
H	-1.034339	2.926981	-0.906442
H	1.995168	2.253914	-0.774434
O	-0.379281	-1.413551	-2.913984
H	-0.443137	-0.471795	-2.662450
O	1.488421	3.218222	0.619913
H	1.418748	2.478545	1.233433
H	0.433818	-1.706183	-2.488249
H	0.555758	3.396803	0.363966
O	-1.119940	3.547379	-0.165705
H	-1.558257	3.004249	0.523016
O	-0.133079	-4.148874	0.283740
H	0.538239	-3.939951	-0.374856
O	2.155885	1.654649	-1.537091
H	2.321064	0.797723	-1.128442
O	-2.256475	1.802854	1.649211
H	-1.754494	1.029175	1.319698
H	-3.150053	1.664962	1.316000
O	-0.546173	1.197510	-1.875140
H	0.414669	1.399917	-1.866603
H	-0.682178	0.775155	-1.005953
O	-1.989848	-2.268313	-0.778292
H	-1.454585	-3.000447	-0.420297
H	-1.519570	-2.024896	-1.600107

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408589
B1	F4	1.420013
B1	F3	1.413392
B1	O5	1.440231
O5	H6	0.984457
H7	O18	0.965440
H8	O16	0.970006
H9	O20	0.983155
O10	H11	0.976858
O10	H14	0.963335
O12	H15	0.983494
O12	H13	0.963526
O16	H17	0.980535
O18	H19	0.963361
O20	H21	0.963639
O22	H23	0.979358
O22	H24	0.963600
O25	H27	0.975893
O25	H26	0.981967
O28	H29	0.975032
O28	H30	0.977647

Solvation input


CPCM Dielectric	-0.12615373Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14994153	Eh
Nuclear Repulsion	1066.44903279	Eh
Electronic Energy	-2076.59897432	Eh
One Electron Energy	-3541.63818310	Eh
Two Electron Energy	1465.03920878	Eh
Potential Energy	-2014.07210500	Eh
Kinetic Energy	1003.92216347	Eh
Virial Ratio	2.00620345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.86186	7.84637	-0.01548
y	6.44290	-7.97791	-1.53501
z	-12.14283	11.67412	-0.46871
μ [Debye]			4.07971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14994153	Eh
Dispersion correction	-0.0132201	Eh
Final Single Point Energy	-1010.05708923	Eh
CPCM Dielectric	-0.12615373	Eh
Nuclear Repulsion	1066.44903279	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF30_orca
B	0.518737	-0.671383	1.114287
F	1.108326	0.399215	1.814396
F	1.424009	-1.091068	0.113211
F	0.362256	-1.761019	2.011370
O	-0.747223	-0.239496	0.581223
H	-1.256154	-0.971351	0.163104
H	0.069812	-3.547862	1.011859
H	-1.035074	2.928633	-0.906138
H	1.995897	2.255730	-0.773162
O	-0.378516	-1.415001	-2.914348
H	-0.443375	-0.472941	-2.662654
O	1.486793	3.216826	0.622335
H	1.416726	2.474827	1.233048
H	0.433689	-1.707798	-2.487803
H	0.554542	3.396411	0.365436
O	-1.120900	3.547480	-0.164538
H	-1.562032	3.004427	0.522837
O	-0.134453	-4.148485	0.284524
H	0.536665	-3.939112	-0.373402
O	2.156966	1.657693	-1.536600
H	2.321271	0.800235	-1.129472
O	-2.255185	1.802674	1.651572
H	-1.749401	1.031208	1.322893
H	-3.146632	1.662856	1.316272
O	-0.544442	1.196566	-1.876082
H	0.417111	1.395336	-1.868810
H	-0.681302	0.772916	-1.007443
O	-1.989994	-2.268236	-0.778298
H	-1.456191	-3.000772	-0.419551
H	-1.519165	-2.025182	-1.599994

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408527
B1	F4	1.420053
B1	F3	1.413438
B1	O5	1.439909
O5	H6	0.984604
H7	O18	0.965136
H8	O16	0.969695
H9	O20	0.983071
O10	H11	0.977258
O10	H14	0.962989
O12	H15	0.983534
O12	H13	0.963557
O16	H17	0.980810
O18	H19	0.962862
O20	H21	0.963319
O22	H23	0.979289
O22	H24	0.962628
O25	H27	0.976086
O25	H26	0.981910
O28	H29	0.974810
O28	H30	0.977722

Solvation input


CPCM Dielectric	-0.12609544Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.15003790	Eh
Nuclear Repulsion	1066.55909310	Eh
Electronic Energy	-2076.70913100	Eh
One Electron Energy	-3541.84862018	Eh
Two Electron Energy	1465.13948917	Eh
Potential Energy	-2014.07649484	Eh
Kinetic Energy	1003.92645694	Eh
Virial Ratio	2.00619924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.86101	7.84464	-0.01636
y	6.42659	-7.96963	-1.54304
z	-12.13215	11.65793	-0.47423
μ [Debye]			4.10336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1500379	Eh
Dispersion correction	-0.01322312	Eh
Final Single Point Energy	-1010.0571624	Eh
CPCM Dielectric	-0.12609544	Eh
Nuclear Repulsion	1066.5590931	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF30_orca
B	0.519415	-0.666850	1.103968
F	1.103066	0.405689	1.806013
F	1.427106	-1.083571	0.104053
F	0.362949	-1.755810	2.002451
O	-0.747301	-0.237415	0.573909
H	-1.255780	-0.968736	0.153048
H	0.065975	-3.535673	1.014393
H	-1.041370	2.933508	-0.905944
H	1.996685	2.263066	-0.768759
O	-0.376337	-1.422643	-2.914627
H	-0.436204	-0.478887	-2.663228
O	1.477598	3.210057	0.632123
H	1.404741	2.462553	1.235933
H	0.436056	-1.720310	-2.493407
H	0.547077	3.393707	0.371262
O	-1.127938	3.548952	-0.163053
H	-1.566906	3.004488	0.525823
O	-0.143692	-4.144888	0.295918
H	0.525597	-3.950019	-0.367711
O	2.161430	1.669106	-1.534291
H	2.328046	0.811172	-1.131279
O	-2.242396	1.802040	1.659320
H	-1.738853	1.030952	1.325926
H	-3.136127	1.663730	1.334800
O	-0.535755	1.185074	-1.883497
H	0.424049	1.392469	-1.873244
H	-0.675189	0.767671	-1.011400
O	-1.991708	-2.267500	-0.779611
H	-1.462054	-3.000609	-0.417662
H	-1.519227	-2.026216	-1.601125

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408494
B1	F4	1.420418
B1	F3	1.413290
B1	O5	1.438731
O5	H6	0.985142
H7	O18	0.965044
H8	O16	0.968583
H9	O20	0.982837
O10	H11	0.978499
O10	H14	0.962296
O12	H15	0.983690
O12	H13	0.963668
O16	H17	0.981674
O18	H19	0.962458
O20	H21	0.962409
O22	H23	0.979430
O22	H24	0.960832
O25	H27	0.976842
O25	H26	0.982009
O28	H29	0.974161
O28	H30	0.977927

Solvation input


CPCM Dielectric	-0.12600583Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.15022629	Eh
Nuclear Repulsion	1067.21370634	Eh
Electronic Energy	-2077.36393262	Eh
One Electron Energy	-3543.17055428	Eh
Two Electron Energy	1465.80662166	Eh
Potential Energy	-2014.08095185	Eh
Kinetic Energy	1003.93072556	Eh
Virial Ratio	2.00619515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.85965	7.84153	-0.01813
y	6.37600	-7.92361	-1.54760
z	-12.06230	11.58997	-0.47233
μ [Debye]			4.11308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15022629	Eh
Dispersion correction	-0.01323545	Eh
Final Single Point Energy	-1010.05713988	Eh
CPCM Dielectric	-0.12600583	Eh
Nuclear Repulsion	1067.21370634	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF30_orca
B	0.519248	-0.664597	1.101586
F	1.101718	0.408601	1.803786
F	1.428066	-1.080768	0.102660
F	0.364126	-1.753893	2.000106
O	-0.747452	-0.236625	0.570503
H	-1.255664	-0.968486	0.150154
H	0.063787	-3.530521	1.015937
H	-1.044591	2.936252	-0.906814
H	1.994314	2.266029	-0.766588
O	-0.375842	-1.425187	-2.916745
H	-0.433252	-0.481447	-2.664422
O	1.473990	3.208324	0.637306
H	1.399892	2.454939	1.233932
H	0.435950	-1.725817	-2.496129
H	0.544397	3.393242	0.374565
O	-1.130467	3.548995	-0.161728
H	-1.567778	3.002436	0.526557
O	-0.149028	-4.143063	0.300958
H	0.520564	-3.955236	-0.364779
O	2.163624	1.675387	-1.533886
H	2.333227	0.816518	-1.133573
O	-2.237118	1.802477	1.662246
H	-1.733842	1.032021	1.326675
H	-3.133547	1.661381	1.344914
O	-0.531774	1.181007	-1.887142
H	0.427215	1.391609	-1.875216
H	-0.672281	0.766604	-1.013780
O	-1.991867	-2.265640	-0.782053
H	-1.465670	-2.999025	-0.415198
H	-1.516932	-2.029807	-1.603719

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408584
B1	F4	1.420552
B1	F3	1.413153
B1	O5	1.438658
O5	H6	0.985187
H7	O18	0.965242
H8	O16	0.968495
H9	O20	0.982990
O10	H11	0.978574
O10	H14	0.962446
O12	H15	0.983550
O12	H13	0.963868
O16	H17	0.981684
O18	H19	0.962724
O20	H21	0.962638
O22	H23	0.979539
O22	H24	0.961349
O25	H27	0.976849
O25	H26	0.981914
O28	H29	0.974330
O28	H30	0.977914

Solvation input


CPCM Dielectric	-0.12604403Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.15030916	Eh
Nuclear Repulsion	1067.33075242	Eh
Electronic Energy	-2077.48106158	Eh
One Electron Energy	-3543.41062464	Eh
Two Electron Energy	1465.92956307	Eh
Potential Energy	-2014.07944838	Eh
Kinetic Energy	1003.92913922	Eh
Virial Ratio	2.00619682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.86176	7.83982	-0.02194
y	6.34471	-7.90838	-1.56367
z	-12.04567	11.57587	-0.46980
μ [Debye]			4.15043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15030916	Eh
Dispersion correction	-0.01323706	Eh
Final Single Point Energy	-1010.05715479	Eh
CPCM Dielectric	-0.12604403	Eh
Nuclear Repulsion	1067.33075242	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF30_orca
B	0.519248	-0.664597	1.101586
F	1.101718	0.408601	1.803786
F	1.428066	-1.080768	0.102660
F	0.364126	-1.753893	2.000106
O	-0.747452	-0.236625	0.570503
H	-1.255664	-0.968486	0.150154
H	0.063787	-3.530521	1.015937
H	-1.044591	2.936252	-0.906814
H	1.994314	2.266029	-0.766588
O	-0.375842	-1.425187	-2.916745
H	-0.433252	-0.481447	-2.664422
O	1.473990	3.208324	0.637306
H	1.399892	2.454939	1.233932
H	0.435950	-1.725817	-2.496129
H	0.544397	3.393242	0.374565
O	-1.130467	3.548995	-0.161728
H	-1.567778	3.002436	0.526557
O	-0.149028	-4.143063	0.300958
H	0.520564	-3.955236	-0.364779
O	2.163624	1.675387	-1.533886
H	2.333227	0.816518	-1.133573
O	-2.237118	1.802477	1.662246
H	-1.733842	1.032021	1.326675
H	-3.133547	1.661381	1.344914
O	-0.531774	1.181007	-1.887142
H	0.427215	1.391609	-1.875216
H	-0.672281	0.766604	-1.013780
O	-1.991867	-2.265640	-0.782053
H	-1.465670	-2.999025	-0.415198
H	-1.516932	-2.029807	-1.603719

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408584
B1	F4	1.420552
B1	F3	1.413153
B1	O5	1.438658
O5	H6	0.985187
H7	O18	0.965242
H8	O16	0.968495
H9	O20	0.982990
O10	H11	0.978574
O10	H14	0.962446
O12	H15	0.983550
O12	H13	0.963868
O16	H17	0.981684
O18	H19	0.962724
O20	H21	0.962638
O22	H23	0.979539
O22	H24	0.961349
O25	H27	0.976849
O25	H26	0.981914
O28	H29	0.974330
O28	H30	0.977914

Solvation input


CPCM Dielectric	-0.12604454Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.15031503	Eh
Nuclear Repulsion	1067.33075242	Eh
Electronic Energy	-2077.48106745	Eh
One Electron Energy	-3543.41083839	Eh
Two Electron Energy	1465.92977094	Eh
Potential Energy	-2014.07977927	Eh
Kinetic Energy	1003.92946424	Eh
Virial Ratio	2.00619650

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.86176	7.83983	-0.02194
y	6.34471	-7.90828	-1.56357
z	-12.04567	11.57604	-0.46963
μ [Debye]			4.15006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15031503	Eh
Dispersion correction	-0.01323706	Eh
Final Single Point Energy	-1010.05716066	Eh
CPCM Dielectric	-0.12604454	Eh
Nuclear Repulsion	1067.33075242	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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