/6H2O/6Agua-BF3/acidity/water CONF48

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF48_orca
B	-1.658787	0.137963	-0.243529
F	-1.471396	-1.229834	-0.567442
F	-1.006022	0.917126	-1.207469
F	-3.037753	0.398490	-0.299981
O	-1.091437	0.459985	1.047748
H	-1.513796	-0.028008	1.761350
H	2.032018	0.434100	0.351012
H	-0.486325	2.126025	1.837098
H	2.112808	-1.542724	1.107282
O	1.265261	-2.008823	-1.667956
H	0.335162	-1.825534	-1.492247
O	2.120140	0.620322	-1.462414
H	1.283159	1.086896	-1.557065
H	1.621616	-2.269640	-0.791827
H	1.877748	-0.316821	-1.620915
O	-0.023062	2.850874	2.280454
H	0.890989	2.555718	2.286379
O	1.829795	0.193184	1.278364
H	0.860733	0.243606	1.313024
O	2.238115	-2.487554	0.869867
H	3.187635	-2.581911	0.752698

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	F4	1.404496
B1	F2	1.418063
B1	F3	1.400849
B1	O5	1.446714
O5	H6	0.962160
H7	O18	0.979243
H8	O16	0.967772
H9	O20	0.982228
O10	H14	0.981130
O10	H11	0.964133
O12	H15	0.980874
O12	H13	0.962906
O16	H17	0.960542
O18	H19	0.970992
O20	H21	0.961364

Solvation input


CPCM Dielectric	-0.11781210Eh
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	-781.27019328	Eh
Nuclear Repulsion	647.62789370	Eh
Electronic Energy	-1428.89808698	Eh
One Electron Energy	-2388.45248669	Eh
Two Electron Energy	959.55439971	Eh
Potential Energy	-1557.83535205	Eh
Kinetic Energy	776.56515876	Eh
Virial Ratio	2.00605878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.25864	-16.95789	1.30075
y	-1.98145	0.82296	-1.15849
z	5.86520	-5.09494	0.77026
μ [Debye]			4.84101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27019328	Eh
Dispersion correction	-0.00781108	Eh
Final Single Point Energy	-781.20719399	Eh
CPCM Dielectric	-0.1178121	Eh
Nuclear Repulsion	647.6278937	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF48_orca
B	-1.656419	0.139389	-0.241603
F	-1.465544	-1.227215	-0.572659
F	-1.006898	0.926634	-1.203448
F	-3.036327	0.398233	-0.295587
O	-1.089704	0.457414	1.051573
H	-1.511098	-0.032110	1.764869
H	2.031337	0.427862	0.351554
H	-0.490036	2.121041	1.842468
H	2.114175	-1.541587	1.107919
O	1.266039	-2.009925	-1.669270
H	0.335853	-1.824776	-1.494619
O	2.121506	0.618899	-1.462057
H	1.286130	1.087540	-1.560406
H	1.619864	-2.272149	-0.792512
H	1.875450	-0.317264	-1.621228
O	-0.026579	2.857193	2.268905
H	0.887260	2.560791	2.284906
O	1.828768	0.192505	1.280246
H	0.859472	0.241786	1.312988
O	2.236702	-2.487009	0.869470
H	3.186672	-2.583619	0.752959

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	F4	1.405013
B1	F2	1.419027
B1	F3	1.402419
B1	O5	1.447277
O5	H6	0.962288
H7	O18	0.979232
H8	O16	0.968793
H9	O20	0.982697
O10	H14	0.981151
O10	H11	0.964380
O12	H15	0.980959
O12	H13	0.962886
O16	H17	0.960839
O18	H19	0.971100
O20	H21	0.961952

Solvation input


CPCM Dielectric	-0.11800261Eh
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	-781.27024009	Eh
Nuclear Repulsion	647.59768605	Eh
Electronic Energy	-1428.86792614	Eh
One Electron Energy	-2388.40019398	Eh
Two Electron Energy	959.53226783	Eh
Potential Energy	-1557.82162440	Eh
Kinetic Energy	776.55138431	Eh
Virial Ratio	2.00607668

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.24042	-16.94523	1.29519
y	-2.01641	0.83753	-1.17888
z	5.86389	-5.07709	0.78680
μ [Debye]			4.88021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27024009	Eh
Dispersion correction	-0.00781174	Eh
Final Single Point Energy	-781.2072528	Eh
CPCM Dielectric	-0.11800261	Eh
Nuclear Repulsion	647.59768605	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF48_orca
B	-1.651969	0.143638	-0.235553
F	-1.455537	-1.220500	-0.580659
F	-1.008589	0.945399	-1.193971
F	-3.033497	0.399592	-0.283728
O	-1.084026	0.451918	1.060516
H	-1.503758	-0.039365	1.773894
H	2.027926	0.422478	0.353191
H	-0.493744	2.121618	1.826664
H	2.110966	-1.544037	1.108417
O	1.267871	-2.011942	-1.673321
H	0.337806	-1.824527	-1.498466
O	2.125692	0.615669	-1.462120
H	1.291348	1.085213	-1.565130
H	1.619787	-2.274912	-0.795877
H	1.875971	-0.319848	-1.621010
O	-0.042562	2.854735	2.273067
H	0.878617	2.579738	2.269528
O	1.827268	0.185719	1.281840
H	0.857785	0.237782	1.315593
O	2.234015	-2.489730	0.867834
H	3.185199	-2.585192	0.753706

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	F4	1.405864
B1	F2	1.420759
B1	F3	1.405462
B1	O5	1.448237
O5	H6	0.962519
H7	O18	0.979136
H8	O16	0.969691
H9	O20	0.983543
O10	H14	0.981278
O10	H11	0.964738
O12	H15	0.981223
O12	H13	0.962919
O16	H17	0.961357
O18	H19	0.971466
O20	H21	0.962751

Solvation input


CPCM Dielectric	-0.11793762Eh
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	-781.27026199	Eh
Nuclear Repulsion	647.49865503	Eh
Electronic Energy	-1428.76891703	Eh
One Electron Energy	-2388.20128076	Eh
Two Electron Energy	959.43236374	Eh
Potential Energy	-1557.80658211	Eh
Kinetic Energy	776.53632012	Eh
Virial Ratio	2.00609623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.21527	-16.91997	1.29530
y	-2.06009	0.89845	-1.16165
z	5.80342	-5.04786	0.75557
μ [Debye]			4.82145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27026199	Eh
Dispersion correction	-0.00781456	Eh
Final Single Point Energy	-781.20730168	Eh
CPCM Dielectric	-0.11793762	Eh
Nuclear Repulsion	647.49865503	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF48_orca
B	-1.651492	0.146289	-0.232601
F	-1.454110	-1.216199	-0.583151
F	-1.010930	0.951851	-1.189857
F	-3.033320	0.400470	-0.276785
O	-1.079815	0.449670	1.062703
H	-1.498736	-0.041873	1.776348
H	2.027768	0.422443	0.354389
H	-0.497609	2.117956	1.828986
H	2.107734	-1.546943	1.107428
O	1.269398	-2.012077	-1.675356
H	0.339564	-1.824273	-1.500136
O	2.127855	0.614521	-1.461635
H	1.293094	1.083298	-1.565263
H	1.621616	-2.274604	-0.797860
H	1.879523	-0.321335	-1.621069
O	-0.048426	2.859261	2.263657
H	0.873171	2.586636	2.265387
O	1.827008	0.181366	1.281843
H	0.857513	0.235706	1.316397
O	2.232780	-2.492486	0.867055
H	3.183990	-2.586102	0.753950

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	F4	1.405706
B1	F2	1.420640
B1	F3	1.405556
B1	O5	1.447987
O5	H6	0.962496
H7	O18	0.979078
H8	O16	0.969658
H9	O20	0.983599
O10	H14	0.981314
O10	H11	0.964657
O12	H15	0.981282
O12	H13	0.962973
O16	H17	0.961077
O18	H19	0.971631
O20	H21	0.962474

Solvation input


CPCM Dielectric	-0.11804621Eh
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	-781.27029253	Eh
Nuclear Repulsion	647.54667804	Eh
Electronic Energy	-1428.81697057	Eh
One Electron Energy	-2388.29773802	Eh
Two Electron Energy	959.48076745	Eh
Potential Energy	-1557.80650692	Eh
Kinetic Energy	776.53621439	Eh
Virial Ratio	2.00609640

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.21536	-16.92200	1.29336
y	-2.08615	0.92332	-1.16283
z	5.78972	-5.02045	0.76927
μ [Debye]			4.83392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27029253	Eh
Dispersion correction	-0.00781516	Eh
Final Single Point Energy	-781.20733688	Eh
CPCM Dielectric	-0.11804621	Eh
Nuclear Repulsion	647.54667804	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF48_orca
B	-1.652022	0.149310	-0.228630
F	-1.455541	-1.211101	-0.583987
F	-1.015251	0.956959	-1.184926
F	-3.033653	0.401861	-0.266380
O	-1.074163	0.448078	1.064176
H	-1.492143	-0.043145	1.778408
H	2.031389	0.415842	0.356275
H	-0.502520	2.114825	1.829196
H	2.107808	-1.548472	1.105857
O	1.273400	-2.011697	-1.677612
H	0.343601	-1.822830	-1.504542
O	2.130458	0.613659	-1.459886
H	1.296174	1.083353	-1.563628
H	1.623264	-2.275857	-0.799722
H	1.883300	-0.321995	-1.622029
O	-0.057628	2.862682	2.256281
H	0.865800	2.597247	2.257213
O	1.826452	0.178813	1.283849
H	0.856603	0.231315	1.314311
O	2.230428	-2.494509	0.866600
H	3.180815	-2.590709	0.753608

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	F4	1.405031
B1	F2	1.419719
B1	F3	1.404378
B1	O5	1.447249
O5	H6	0.962359
H7	O18	0.979069
H8	O16	0.969340
H9	O20	0.983497
O10	H14	0.981263
O10	H11	0.964443
O12	H15	0.981237
O12	H13	0.963019
O16	H17	0.960820
O18	H19	0.971747
O20	H21	0.961903

Solvation input


CPCM Dielectric	-0.11816407Eh
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	-781.27032715	Eh
Nuclear Repulsion	647.64440500	Eh
Electronic Energy	-1428.91473215	Eh
One Electron Energy	-2388.49608493	Eh
Two Electron Energy	959.58135278	Eh
Potential Energy	-1557.81888039	Eh
Kinetic Energy	776.54855323	Eh
Virial Ratio	2.00608046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.23189	-16.93082	1.30107
y	-2.11733	0.94545	-1.17187
z	5.75152	-4.99109	0.76043
μ [Debye]			4.85232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27032715	Eh
Dispersion correction	-0.00781483	Eh
Final Single Point Energy	-781.20737145	Eh
CPCM Dielectric	-0.11816407	Eh
Nuclear Repulsion	647.644405	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF48_orca
B	-1.651602	0.151727	-0.223388
F	-1.456681	-1.206531	-0.584660
F	-1.020959	0.963128	-1.178667
F	-3.033132	0.403436	-0.251609
O	-1.067297	0.446264	1.067278
H	-1.484415	-0.044977	1.781879
H	2.032774	0.413727	0.358173
H	-0.509105	2.112901	1.825769
H	2.102954	-1.555979	1.105853
O	1.277473	-2.010963	-1.681455
H	0.347964	-1.820600	-1.509212
O	2.135417	0.612645	-1.458233
H	1.302681	1.085159	-1.560862
H	1.626097	-2.277667	-0.803916
H	1.886995	-0.322420	-1.621375
O	-0.069628	2.869826	2.242774
H	0.855198	2.610100	2.250003
O	1.827104	0.170903	1.283917
H	0.857349	0.228953	1.316122
O	2.228276	-2.500694	0.862959
H	3.179104	-2.595158	0.753095

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	1.447060
B1	F4	1.404557
B1	F2	1.418935
B1	F3	1.403082
O5	H6	0.962268
H7	O18	0.978910
H8	O16	0.969520
H9	O20	0.983458
O10	H14	0.981195
O10	H11	0.964309
O12	H15	0.981160
O12	H13	0.962939
O16	H17	0.960632
O18	H19	0.972025
O20	H21	0.961804

Solvation input


CPCM Dielectric	-0.11830331Eh
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	-781.27031995	Eh
Nuclear Repulsion	647.67195191	Eh
Electronic Energy	-1428.94227187	Eh
One Electron Energy	-2388.55552310	Eh
Two Electron Energy	959.61325123	Eh
Potential Energy	-1557.82587184	Eh
Kinetic Energy	776.55555189	Eh
Virial Ratio	2.00607139

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.24366	-16.93788	1.30577
y	-2.14020	0.97101	-1.16919
z	5.71274	-4.94201	0.77073
μ [Debye]			4.86678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27031995	Eh
Dispersion correction	-0.00781232	Eh
Final Single Point Energy	-781.20740123	Eh
CPCM Dielectric	-0.11830331	Eh
Nuclear Repulsion	647.67195191	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF48_orca
B	-1.651615	0.151001	-0.222978
F	-1.456672	-1.207760	-0.583308
F	-1.021429	0.961963	-1.179285
F	-3.033493	0.403096	-0.250698
O	-1.067434	0.446442	1.068252
H	-1.484589	-0.044948	1.782867
H	2.033817	0.412641	0.359426
H	-0.509449	2.113649	1.823889
H	2.104880	-1.556060	1.104349
O	1.277305	-2.009509	-1.681690
H	0.347340	-1.820647	-1.509899
O	2.136186	0.614212	-1.456788
H	1.303417	1.086280	-1.560408
H	1.625835	-2.276156	-0.803986
H	1.888310	-0.320949	-1.620613
O	-0.070368	2.870633	2.241262
H	0.854803	2.611619	2.248093
O	1.827134	0.171548	1.285396
H	0.857237	0.227261	1.315431
O	2.227315	-2.501640	0.863046
H	3.178032	-2.598898	0.752090

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	1.447697
B1	F4	1.404958
B1	F2	1.419180
B1	F3	1.403323
O5	H6	0.962371
H7	O18	0.978910
H8	O16	0.969545
H9	O20	0.983534
O10	H14	0.981294
O10	H11	0.964373
O12	H15	0.981227
O12	H13	0.962855
O16	H17	0.960769
O18	H19	0.971960
O20	H21	0.962098

Solvation input


CPCM Dielectric	-0.11833326Eh
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	-781.27029033	Eh
Nuclear Repulsion	647.59781547	Eh
Electronic Energy	-1428.86810580	Eh
One Electron Energy	-2388.40653355	Eh
Two Electron Energy	959.53842774	Eh
Potential Energy	-1557.82013876	Eh
Kinetic Energy	776.54984844	Eh
Virial Ratio	2.00607874

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.24761	-16.93760	1.31001
y	-2.13727	0.96177	-1.17549
z	5.70427	-4.94205	0.76222
μ [Debye]			4.87528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27029033	Eh
Dispersion correction	-0.00781141	Eh
Final Single Point Energy	-781.20739995	Eh
CPCM Dielectric	-0.11833326	Eh
Nuclear Repulsion	647.59781547	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF48_orca
B	-1.651599	0.151075	-0.213836
F	-1.457370	-1.206935	-0.580736
F	-1.032291	0.967227	-1.174156
F	-3.035676	0.403352	-0.225396
O	-1.057432	0.441665	1.077656
H	-1.472760	-0.050701	1.793309
H	2.042664	0.400338	0.370305
H	-0.517144	2.109159	1.811595
H	2.108484	-1.565131	1.097336
O	1.281809	-2.001033	-1.687826
H	0.349818	-1.816214	-1.521185
O	2.147210	0.620561	-1.445644
H	1.316867	1.095033	-1.554781
H	1.625110	-2.272452	-0.808968
H	1.898651	-0.313348	-1.617535
O	-0.092259	2.882927	2.215600
H	0.839806	2.644873	2.222847
O	1.827385	0.164815	1.295735
H	0.856788	0.215351	1.313423
O	2.218932	-2.513543	0.858987
H	3.169531	-2.623157	0.747734

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	1.451009
B1	F4	1.406928
B1	F2	1.420046
B1	F3	1.404230
O5	H6	0.962850
H7	O18	0.978896
H8	O16	0.970806
H9	O20	0.984121
O10	H14	0.981792
O10	H11	0.964642
O12	H15	0.981588
O12	H13	0.962551
O16	H17	0.962012
O18	H19	0.972073
O20	H21	0.963344

Solvation input


CPCM Dielectric	-0.11873659Eh
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	-781.27006691	Eh
Nuclear Repulsion	647.17285950	Eh
Electronic Energy	-1428.44292641	Eh
One Electron Energy	-2387.57698812	Eh
Two Electron Energy	959.13406171	Eh
Potential Energy	-1557.80061083	Eh
Kinetic Energy	776.53054393	Eh
Virial Ratio	2.00610346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.28969	-16.94831	1.34137
y	-2.15927	0.95734	-1.20193
z	5.60792	-4.88006	0.72786
μ [Debye]			4.93770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27006691	Eh
Dispersion correction	-0.0078032	Eh
Final Single Point Energy	-781.20738301	Eh
CPCM Dielectric	-0.11873659	Eh
Nuclear Repulsion	647.1728595	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF48_orca
B	-1.652342	0.149649	-0.217303
F	-1.459152	-1.209174	-0.579326
F	-1.028154	0.961206	-1.177281
F	-3.035316	0.402880	-0.235153
O	-1.061059	0.443642	1.073270
H	-1.477156	-0.047588	1.788973
H	2.039921	0.406076	0.367120
H	-0.513588	2.110853	1.815760
H	2.106832	-1.563157	1.101197
O	1.279928	-2.002913	-1.685715
H	0.348712	-1.816403	-1.517603
O	2.143927	0.619171	-1.448715
H	1.313364	1.094202	-1.555067
H	1.624428	-2.273942	-0.807492
H	1.894194	-0.314579	-1.618442
O	-0.083457	2.878469	2.223998
H	0.845850	2.632831	2.230735
O	1.827896	0.166997	1.292358
H	0.857608	0.220078	1.314948
O	2.221810	-2.509718	0.859405
H	3.172288	-2.614763	0.748791

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	1.449699
B1	F4	1.406080
B1	F2	1.419431
B1	F3	1.403493
O5	H6	0.962639
H7	O18	0.978866
H8	O16	0.970003
H9	O20	0.983698
O10	H14	0.981536
O10	H11	0.964474
O12	H15	0.981358
O12	H13	0.962705
O16	H17	0.961247
O18	H19	0.972001
O20	H21	0.962641

Solvation input


CPCM Dielectric	-0.11855074Eh
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	-781.27014165	Eh
Nuclear Repulsion	647.34486959	Eh
Electronic Energy	-1428.61501124	Eh
One Electron Energy	-2387.91474208	Eh
Two Electron Energy	959.29973084	Eh
Potential Energy	-1557.81112934	Eh
Kinetic Energy	776.54098768	Eh
Virial Ratio	2.00609002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.27911	-16.94940	1.32972
y	-2.13428	0.94640	-1.18787
z	5.64449	-4.90185	0.74263
μ [Debye]			4.90948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27014165	Eh
Dispersion correction	-0.00780542	Eh
Final Single Point Energy	-781.20739726	Eh
CPCM Dielectric	-0.11855074	Eh
Nuclear Repulsion	647.34486959	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF48_orca
B	-1.652342	0.149649	-0.217303
F	-1.459152	-1.209174	-0.579326
F	-1.028154	0.961206	-1.177281
F	-3.035316	0.402880	-0.235153
O	-1.061059	0.443642	1.073270
H	-1.477156	-0.047588	1.788973
H	2.039921	0.406076	0.367120
H	-0.513588	2.110853	1.815760
H	2.106832	-1.563157	1.101197
O	1.279928	-2.002913	-1.685715
H	0.348712	-1.816403	-1.517603
O	2.143927	0.619171	-1.448715
H	1.313364	1.094202	-1.555067
H	1.624428	-2.273942	-0.807492
H	1.894194	-0.314579	-1.618442
O	-0.083457	2.878469	2.223998
H	0.845850	2.632831	2.230735
O	1.827896	0.166997	1.292358
H	0.857608	0.220078	1.314948
O	2.221810	-2.509718	0.859405
H	3.172288	-2.614763	0.748791

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	1.449699
B1	F4	1.406080
B1	F2	1.419431
B1	F3	1.403493
O5	H6	0.962639
H7	O18	0.978866
H8	O16	0.970003
H9	O20	0.983698
O10	H14	0.981536
O10	H11	0.964474
O12	H15	0.981358
O12	H13	0.962705
O16	H17	0.961247
O18	H19	0.972001
O20	H21	0.962641

Solvation input


CPCM Dielectric	-0.11855076Eh
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	-781.27011957	Eh
Nuclear Repulsion	647.34486959	Eh
Electronic Energy	-1428.61498915	Eh
One Electron Energy	-2387.91307797	Eh
Two Electron Energy	959.29808881	Eh
Potential Energy	-1557.80947511	Eh
Kinetic Energy	776.53935554	Eh
Virial Ratio	2.00609211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.27911	-16.94934	1.32977
y	-2.13428	0.94634	-1.18794
z	5.64449	-4.90180	0.74269
μ [Debye]			4.90974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27011957	Eh
Dispersion correction	-0.00780542	Eh
Final Single Point Energy	-781.20737518	Eh
CPCM Dielectric	-0.11855076	Eh
Nuclear Repulsion	647.34486959	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/acidity/water CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498543
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