/6H2O/6Agua-BF3/acidity/water CONF40

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF40_orca
B	-1.509985	0.244209	-0.194784
F	-1.256769	-0.014914	-1.561348
F	-2.134800	1.504098	-0.106658
F	-2.394205	-0.739378	0.277544
O	-0.294270	0.202855	0.594764
H	0.154444	1.073378	0.621140
H	-0.090588	-0.997385	1.922718
H	1.214106	2.418271	-0.582219
H	1.416204	-2.647648	1.745553
O	1.874232	-0.866444	-0.842306
H	1.498981	-1.446231	-1.514274
O	1.640619	1.646539	-2.164245
H	1.852482	0.778260	-1.772900
H	1.100208	-0.581565	-0.312719
H	0.750474	1.526307	-2.511724
O	0.937068	2.671771	0.322714
H	0.136799	3.193831	0.190963
O	0.000110	-1.724576	2.569689
H	-0.742492	-2.302432	2.370436
O	2.137847	-3.027008	1.215115
H	2.240078	-2.386338	0.500177

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	O5	1.450193
B1	F3	1.409071
B1	F2	1.413775
B1	F4	1.404415
O5	H6	0.979719
H7	O18	0.977550
H8	O16	0.979753
H9	O20	0.972650
O10	H14	0.980169
O10	H11	0.963591
O12	H15	0.963097
O12	H13	0.975677
O16	H17	0.964539
O18	H19	0.961809
O20	H21	0.965425

Solvation input


CPCM Dielectric	-0.12161857Eh
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	-781.26923421	Eh
Nuclear Repulsion	648.96147076	Eh
Electronic Energy	-1430.23070497	Eh
One Electron Energy	-2391.13584162	Eh
Two Electron Energy	960.90513665	Eh
Potential Energy	-1557.81288763	Eh
Kinetic Energy	776.54365342	Eh
Virial Ratio	2.00608540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.16212	-16.48307	-0.32095
y	-2.10189	2.94170	0.83981
z	2.10582	-3.71676	-1.61093
μ [Debye]			4.68919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26923421	Eh
Dispersion correction	-0.0079231	Eh
Final Single Point Energy	-781.20590242	Eh
CPCM Dielectric	-0.12161857	Eh
Nuclear Repulsion	648.96147076	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF40_orca
B	-1.510909	0.242269	-0.193461
F	-1.260842	-0.015896	-1.560813
F	-2.136121	1.502208	-0.102823
F	-2.394043	-0.741738	0.280854
O	-0.293103	0.200591	0.593064
H	0.153773	1.072170	0.619339
H	-0.092722	-0.998261	1.922225
H	1.217370	2.419015	-0.576457
H	1.412156	-2.646299	1.744259
O	1.874398	-0.867729	-0.843102
H	1.499507	-1.445572	-1.516571
O	1.644780	1.647925	-2.156792
H	1.846223	0.768438	-1.785552
H	1.099441	-0.583792	-0.315271
H	0.760253	1.538949	-2.522035
O	0.933987	2.671191	0.326922
H	0.139224	3.196641	0.189610
O	-0.001834	-1.723040	2.571730
H	-0.740983	-2.304999	2.370913
O	2.146972	-3.016863	1.225574
H	2.233021	-2.389614	0.496098

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	O5	1.450314
B1	F3	1.409451
B1	F2	1.413801
B1	F4	1.404696
O5	H6	0.979816
H7	O18	0.977457
H8	O16	0.979792
H9	O20	0.972783
O10	H14	0.979686
O10	H11	0.963331
O12	H15	0.963154
O12	H13	0.975651
O16	H17	0.962601
O18	H19	0.961949
O20	H21	0.965909

Solvation input


CPCM Dielectric	-0.12213258Eh
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	-781.26923640	Eh
Nuclear Repulsion	648.88466500	Eh
Electronic Energy	-1430.15390140	Eh
One Electron Energy	-2391.00556049	Eh
Two Electron Energy	960.85165909	Eh
Potential Energy	-1557.81631402	Eh
Kinetic Energy	776.54707761	Eh
Virial Ratio	2.00608097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.16299	-16.49781	-0.33481
y	-2.09793	2.92427	0.82634
z	2.05062	-3.72604	-1.67541
μ [Debye]			4.82403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2692364	Eh
Dispersion correction	-0.00791683	Eh
Final Single Point Energy	-781.20594747	Eh
CPCM Dielectric	-0.12213258	Eh
Nuclear Repulsion	648.884665	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF40_orca
B	-1.512414	0.237579	-0.190755
F	-1.268361	-0.018588	-1.559425
F	-2.139062	1.497067	-0.095232
F	-2.392804	-0.747843	0.287025
O	-0.290447	0.196313	0.589661
H	0.152185	1.070370	0.616430
H	-0.098285	-0.999852	1.921717
H	1.219976	2.416076	-0.571857
H	1.424319	-2.627926	1.758684
O	1.871358	-0.873069	-0.851864
H	1.492355	-1.448503	-1.524678
O	1.655944	1.652202	-2.152572
H	1.839022	0.766053	-1.787381
H	1.098520	-0.588126	-0.322041
H	0.777657	1.557164	-2.537146
O	0.932664	2.667746	0.330616
H	0.145196	3.200043	0.189308
O	-0.007561	-1.722483	2.573588
H	-0.741121	-2.310327	2.368828
O	2.140800	-3.013381	1.226216
H	2.230629	-2.384918	0.498635

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	O5	1.450502
B1	F3	1.410008
B1	F2	1.413662
B1	F4	1.405139
O5	H6	0.980110
H7	O18	0.977426
H8	O16	0.979971
H9	O20	0.972339
O10	H14	0.979379
O10	H11	0.963040
O12	H15	0.963492
O12	H13	0.975778
O16	H17	0.960944
O18	H19	0.962080
O20	H21	0.965613

Solvation input


CPCM Dielectric	-0.12227497Eh
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	-781.26920517	Eh
Nuclear Repulsion	648.73449059	Eh
Electronic Energy	-1430.00369576	Eh
One Electron Energy	-2390.72902710	Eh
Two Electron Energy	960.72533134	Eh
Potential Energy	-1557.81912437	Eh
Kinetic Energy	776.54991920	Eh
Virial Ratio	2.00607725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.19355	-16.50606	-0.31251
y	-2.04515	2.90044	0.85529
z	2.00872	-3.70305	-1.69433
μ [Debye]			4.88921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26920517	Eh
Dispersion correction	-0.0079078	Eh
Final Single Point Energy	-781.20598765	Eh
CPCM Dielectric	-0.12227497	Eh
Nuclear Repulsion	648.73449059	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF40_orca
B	-1.513230	0.233007	-0.188410
F	-1.273365	-0.021303	-1.557899
F	-2.141694	1.491551	-0.089061
F	-2.390850	-0.754200	0.291453
O	-0.288199	0.192930	0.587359
H	0.151018	1.068938	0.614917
H	-0.102202	-0.999321	1.922734
H	1.222446	2.412937	-0.570386
H	1.421598	-2.623095	1.760802
O	1.866287	-0.876874	-0.862522
H	1.483188	-1.452459	-1.532927
O	1.665272	1.656774	-2.152126
H	1.838561	0.770366	-1.783189
H	1.096335	-0.591272	-0.328617
H	0.790324	1.568495	-2.545347
O	0.933687	2.663301	0.332081
H	0.150387	3.201877	0.189953
O	-0.011451	-1.720679	2.576053
H	-0.740760	-2.312775	2.368189
O	2.148028	-3.000764	1.236262
H	2.225196	-2.381849	0.498503

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	O5	1.450560
B1	F3	1.410238
B1	F2	1.413403
B1	F4	1.405369
O5	H6	0.980337
H7	O18	0.977455
H8	O16	0.980056
H9	O20	0.972356
O10	H14	0.979515
O10	H11	0.963071
O12	H15	0.963302
O12	H13	0.975635
O16	H17	0.961157
O18	H19	0.962121
O20	H21	0.966074

Solvation input


CPCM Dielectric	-0.12254324Eh
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	-781.26920935	Eh
Nuclear Repulsion	648.61468106	Eh
Electronic Energy	-1429.88389041	Eh
One Electron Energy	-2390.49614146	Eh
Two Electron Energy	960.61225105	Eh
Potential Energy	-1557.81862093	Eh
Kinetic Energy	776.54941159	Eh
Virial Ratio	2.00607791

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.19343	-16.52333	-0.32990
y	-2.00926	2.86507	0.85581
z	1.97051	-3.68768	-1.71717
μ [Debye]			4.94829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26920935	Eh
Dispersion correction	-0.00790214	Eh
Final Single Point Energy	-781.20602902	Eh
CPCM Dielectric	-0.12254324	Eh
Nuclear Repulsion	648.61468106	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF40_orca
B	-1.513843	0.224110	-0.184650
F	-1.279805	-0.026298	-1.555305
F	-2.146375	1.480113	-0.078777
F	-2.385959	-0.767198	0.297244
O	-0.284448	0.186675	0.584246
H	0.150337	1.065153	0.613293
H	-0.107997	-0.997234	1.925791
H	1.229335	2.409871	-0.566492
H	1.419932	-2.609976	1.767669
O	1.854487	-0.882905	-0.881017
H	1.465815	-1.457955	-1.549088
O	1.679653	1.664411	-2.146426
H	1.842994	0.772198	-1.786534
H	1.088490	-0.595491	-0.341640
H	0.811261	1.587896	-2.555995
O	0.935294	2.654475	0.335929
H	0.158187	3.204006	0.192313
O	-0.019037	-1.716951	2.581364
H	-0.740961	-2.315474	2.366248
O	2.154207	-2.981304	1.248686
H	2.219027	-2.372551	0.501092

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	O5	1.450522
B1	F3	1.410266
B1	F2	1.412860
B1	F4	1.405525
O5	H6	0.980615
H7	O18	0.977590
H8	O16	0.980130
H9	O20	0.972825
O10	H14	0.979942
O10	H11	0.963362
O12	H15	0.963175
O12	H13	0.975831
O16	H17	0.962551
O18	H19	0.962122
O20	H21	0.966270

Solvation input


CPCM Dielectric	-0.12281468Eh
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	-781.26928014	Eh
Nuclear Repulsion	648.63661664	Eh
Electronic Energy	-1429.90589678	Eh
One Electron Energy	-2390.57821488	Eh
Two Electron Energy	960.67231810	Eh
Potential Energy	-1557.81613604	Eh
Kinetic Energy	776.54685590	Eh
Virial Ratio	2.00608131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.20086	-16.53621	-0.33535
y	-1.92978	2.80053	0.87075
z	1.90621	-3.66675	-1.76054
μ [Debye]			5.06460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26928014	Eh
Dispersion correction	-0.00789512	Eh
Final Single Point Energy	-781.20608926	Eh
CPCM Dielectric	-0.12281468	Eh
Nuclear Repulsion	648.63661664	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF40_orca
B	-1.513898	0.204859	-0.177691
F	-1.291732	-0.038582	-1.550665
F	-2.156360	1.454253	-0.059865
F	-2.373120	-0.795790	0.308021
O	-0.276221	0.174314	0.578157
H	0.153462	1.055966	0.607967
H	-0.118397	-0.991257	1.932726
H	1.241967	2.400716	-0.558530
H	1.417534	-2.578601	1.781460
O	1.827292	-0.894948	-0.917955
H	1.428816	-1.465847	-1.584212
O	1.710224	1.677756	-2.134263
H	1.855159	0.774063	-1.794164
H	1.068008	-0.600402	-0.371492
H	0.852721	1.625901	-2.569179
O	0.942097	2.637860	0.344451
H	0.172309	3.199368	0.201520
O	-0.033820	-1.709076	2.591549
H	-0.745200	-2.315535	2.364702
O	2.163173	-2.939413	1.270270
H	2.206619	-2.350068	0.505431

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	O5	1.450546
B1	F3	1.409832
B1	F2	1.411977
B1	F4	1.405517
O5	H6	0.981237
H7	O18	0.977990
H8	O16	0.980578
H9	O20	0.973385
O10	H14	0.980761
O10	H11	0.963643
O12	H15	0.962887
O12	H13	0.976389
O16	H17	0.963480
O18	H19	0.961932
O20	H21	0.966537

Solvation input


CPCM Dielectric	-0.12324158Eh
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	-781.26948648	Eh
Nuclear Repulsion	648.89874474	Eh
Electronic Energy	-1430.16823122	Eh
One Electron Energy	-2391.15251912	Eh
Two Electron Energy	960.98428791	Eh
Potential Energy	-1557.81577388	Eh
Kinetic Energy	776.54628740	Eh
Virial Ratio	2.00608231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.20530	-16.55874	-0.35344
y	-1.75157	2.65672	0.90515
z	1.78946	-3.62678	-1.83733
μ [Debye]			5.28302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26948648	Eh
Dispersion correction	-0.007889	Eh
Final Single Point Energy	-781.2061841	Eh
CPCM Dielectric	-0.12324158	Eh
Nuclear Repulsion	648.89874474	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF40_orca
B	-1.513503	0.204905	-0.178938
F	-1.289485	-0.039057	-1.551607
F	-2.156449	1.453708	-0.062708
F	-2.372292	-0.796191	0.305640
O	-0.277140	0.174918	0.578826
H	0.155062	1.055209	0.608017
H	-0.116140	-0.990393	1.932905
H	1.244001	2.400832	-0.558548
H	1.416695	-2.578863	1.779215
O	1.827427	-0.892282	-0.915386
H	1.431281	-1.463032	-1.582859
O	1.707191	1.676045	-2.135251
H	1.857262	0.774347	-1.794369
H	1.066981	-0.599145	-0.369897
H	0.847442	1.620437	-2.562303
O	0.943981	2.638135	0.344426
H	0.170892	3.194300	0.202224
O	-0.031627	-1.708578	2.591322
H	-0.746995	-2.311168	2.368264
O	2.157171	-2.942201	1.263225
H	2.208870	-2.346390	0.506052

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	O5	1.450413
B1	F3	1.409396
B1	F2	1.412063
B1	F4	1.405179
O5	H6	0.981103
H7	O18	0.977980
H8	O16	0.980656
H9	O20	0.972916
O10	H14	0.980697
O10	H11	0.963435
O12	H15	0.961579
O12	H13	0.975593
O16	H17	0.962916
O18	H19	0.961572
O20	H21	0.964870

Solvation input


CPCM Dielectric	-0.12298220Eh
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	-781.26953233	Eh
Nuclear Repulsion	649.11669595	Eh
Electronic Energy	-1430.38622829	Eh
One Electron Energy	-2391.57540800	Eh
Two Electron Energy	961.18917972	Eh
Potential Energy	-1557.82809599	Eh
Kinetic Energy	776.55856366	Eh
Virial Ratio	2.00606647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.20548	-16.55192	-0.34644
y	-1.74732	2.65698	0.90966
z	1.81555	-3.63044	-1.81488
μ [Debye]			5.23469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26953233	Eh
Dispersion correction	-0.00789565	Eh
Final Single Point Energy	-781.20618862	Eh
CPCM Dielectric	-0.1229822	Eh
Nuclear Repulsion	649.11669595	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF40_orca
B	-1.513887	0.198304	-0.178668
F	-1.292457	-0.042574	-1.552365
F	-2.161090	1.444128	-0.058771
F	-2.366985	-0.807170	0.306214
O	-0.275588	0.170855	0.576077
H	0.156718	1.051160	0.605708
H	-0.117466	-0.988133	1.934354
H	1.251714	2.397034	-0.553569
H	1.418049	-2.564630	1.783377
O	1.821224	-0.893911	-0.923320
H	1.422567	-1.461673	-1.591406
O	1.715185	1.678124	-2.130276
H	1.854559	0.771934	-1.796281
H	1.062861	-0.600312	-0.375046
H	0.858586	1.632629	-2.566272
O	0.947463	2.632064	0.348936
H	0.176168	3.188757	0.205277
O	-0.034299	-1.704309	2.595254
H	-0.749231	-2.307473	2.372229
O	2.155479	-2.929212	1.264893
H	2.201069	-2.340065	0.502047

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	O5	1.450441
B1	F3	1.409015
B1	F2	1.412125
B1	F4	1.404943
O5	H6	0.981174
H7	O18	0.978066
H8	O16	0.980981
H9	O20	0.972393
O10	H14	0.980775
O10	H11	0.963130
O12	H15	0.962250
O12	H13	0.975786
O16	H17	0.961998
O18	H19	0.961600
O20	H21	0.964939

Solvation input


CPCM Dielectric	-0.12312347Eh
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	-781.26965026	Eh
Nuclear Repulsion	649.34368301	Eh
Electronic Energy	-1430.61333327	Eh
One Electron Energy	-2392.03610746	Eh
Two Electron Energy	961.42277419	Eh
Potential Energy	-1557.82946138	Eh
Kinetic Energy	776.55981112	Eh
Virial Ratio	2.00606501

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.20850	-16.55890	-0.35041
y	-1.68314	2.60641	0.92327
z	1.79881	-3.63161	-1.83280
μ [Debye]			5.29180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26965026	Eh
Dispersion correction	-0.00789906	Eh
Final Single Point Energy	-781.20622313	Eh
CPCM Dielectric	-0.12312347	Eh
Nuclear Repulsion	649.34368301	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF40_orca
B	-1.513613	0.198032	-0.180720
F	-1.289829	-0.041810	-1.554472
F	-2.161956	1.443274	-0.061436
F	-2.366541	-0.808234	0.302451
O	-0.276481	0.171157	0.576104
H	0.156148	1.051283	0.605999
H	-0.118092	-0.986125	1.935856
H	1.248023	2.394848	-0.554512
H	1.416627	-2.565147	1.780379
O	1.823616	-0.892747	-0.920158
H	1.425545	-1.459954	-1.589051
O	1.712703	1.676075	-2.131167
H	1.851722	0.770754	-1.794635
H	1.064277	-0.598330	-0.373817
H	0.854521	1.629419	-2.564478
O	0.950036	2.630194	0.349591
H	0.180666	3.190960	0.209999
O	-0.032794	-1.702153	2.596553
H	-0.748362	-2.305937	2.375163
O	2.155815	-2.929039	1.263038
H	2.198601	-2.340998	0.497738

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	O5	1.450517
B1	F3	1.408973
B1	F2	1.412373
B1	F4	1.404817
O5	H6	0.981164
H7	O18	0.978004
H8	O16	0.980605
H9	O20	0.972861
O10	H14	0.980696
O10	H11	0.963121
O12	H15	0.962503
O12	H13	0.975800
O16	H17	0.962224
O18	H19	0.962084
O20	H21	0.966078

Solvation input


CPCM Dielectric	-0.12324894Eh
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	-781.26968947	Eh
Nuclear Repulsion	649.39571364	Eh
Electronic Energy	-1430.66540311	Eh
One Electron Energy	-2392.13373285	Eh
Two Electron Energy	961.46832974	Eh
Potential Energy	-1557.82500781	Eh
Kinetic Energy	776.55531834	Eh
Virial Ratio	2.00607088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.19706	-16.55902	-0.36197
y	-1.67943	2.60524	0.92581
z	1.82143	-3.64802	-1.82659
μ [Debye]			5.28583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26968947	Eh
Dispersion correction	-0.00790227	Eh
Final Single Point Energy	-781.20622729	Eh
CPCM Dielectric	-0.12324894	Eh
Nuclear Repulsion	649.39571364	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF40_orca
B	-1.513613	0.198032	-0.180720
F	-1.289829	-0.041810	-1.554472
F	-2.161956	1.443274	-0.061436
F	-2.366541	-0.808234	0.302451
O	-0.276481	0.171157	0.576104
H	0.156148	1.051283	0.605999
H	-0.118092	-0.986125	1.935856
H	1.248023	2.394848	-0.554512
H	1.416627	-2.565147	1.780379
O	1.823616	-0.892747	-0.920158
H	1.425545	-1.459954	-1.589051
O	1.712703	1.676075	-2.131167
H	1.851722	0.770754	-1.794635
H	1.064277	-0.598330	-0.373817
H	0.854521	1.629419	-2.564478
O	0.950036	2.630194	0.349591
H	0.180666	3.190960	0.209999
O	-0.032794	-1.702153	2.596553
H	-0.748362	-2.305937	2.375163
O	2.155815	-2.929039	1.263038
H	2.198601	-2.340998	0.497738

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	O5	1.450517
B1	F3	1.408973
B1	F2	1.412373
B1	F4	1.404817
O5	H6	0.981164
H7	O18	0.978004
H8	O16	0.980605
H9	O20	0.972861
O10	H14	0.980696
O10	H11	0.963121
O12	H15	0.962503
O12	H13	0.975800
O16	H17	0.962224
O18	H19	0.962084
O20	H21	0.966078

Solvation input


CPCM Dielectric	-0.12324897Eh
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	-781.26970632	Eh
Nuclear Repulsion	649.39571364	Eh
Electronic Energy	-1430.66541996	Eh
One Electron Energy	-2392.13470076	Eh
Two Electron Energy	961.46928080	Eh
Potential Energy	-1557.82620996	Eh
Kinetic Energy	776.55650364	Eh
Virial Ratio	2.00606936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.19706	-16.55901	-0.36195
y	-1.67943	2.60528	0.92585
z	1.82143	-3.64799	-1.82656
μ [Debye]			5.28580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26970632	Eh
Dispersion correction	-0.00790227	Eh
Final Single Point Energy	-781.20624415	Eh
CPCM Dielectric	-0.12324897	Eh
Nuclear Repulsion	649.39571364	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/acidity/water CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498537
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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