/6H2O/6Agua-BF3/acidity/water CONF24

Title:	/6H2O/6Agua-BF3/acidity/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498489
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 )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF24_orca
B	-1.265487	-0.382793	-0.243527
F	-2.349959	0.176529	0.470673
F	-1.799110	-1.255903	-1.216957
F	-0.581994	0.655461	-0.895523
O	-0.336136	-1.065292	0.634396
H	-0.730172	-1.831122	1.062960
H	-1.388908	1.808074	1.799768
H	0.677797	1.246743	2.417135
H	2.425621	-0.527960	-0.582066
O	0.742086	-1.584192	-3.118294
H	1.297383	-1.532178	-2.318959
O	2.510108	1.296211	-0.035001
H	1.718648	1.563456	-0.513408
H	-0.153384	-1.592893	-2.770742
H	2.170694	1.073265	0.857169
O	1.322305	0.518709	2.354201
H	0.818789	-0.158407	1.871261
O	-0.733746	2.445039	2.105462
H	-0.371048	2.805575	1.289411
O	2.175468	-1.461997	-0.702049
H	1.350024	-1.521737	-0.193082

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	1.413861
B1	O5	1.449223
B1	F3	1.412317
B1	F4	1.403650
O5	H6	0.961991
H7	O18	0.963541
H8	O16	0.974364
H9	O20	0.974370
O10	H11	0.974678
O10	H14	0.960591
O12	H15	0.980242
O12	H13	0.962654
O16	H17	0.972237
O18	H19	0.963055
O20	H21	0.971583

Solvation input


CPCM Dielectric	-0.11918895Eh
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	-781.26838670	Eh
Nuclear Repulsion	660.00347054	Eh
Electronic Energy	-1441.27185724	Eh
One Electron Energy	-2412.85443638	Eh
Two Electron Energy	971.58257915	Eh
Potential Energy	-1557.81242091	Eh
Kinetic Energy	776.54403421	Eh
Virial Ratio	2.00608382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.94536	-14.33201	-1.38665
y	2.26774	-1.52819	0.73955
z	4.89733	-3.12166	1.77567
μ [Debye]			6.02719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2683867	Eh
Dispersion correction	-0.00817602	Eh
Final Single Point Energy	-781.2061198	Eh
CPCM Dielectric	-0.11918895	Eh
Nuclear Repulsion	660.00347054	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF24_orca
B	-1.264864	-0.383618	-0.245147
F	-2.349813	0.173801	0.469353
F	-1.797784	-1.257442	-1.218630
F	-0.582959	0.655805	-0.897057
O	-0.335357	-1.065425	0.632626
H	-0.729638	-1.830535	1.063289
H	-1.389084	1.811749	1.804558
H	0.675392	1.244029	2.420961
H	2.427720	-0.528727	-0.580019
O	0.739226	-1.590106	-3.117447
H	1.297928	-1.525056	-2.320947
O	2.509873	1.296455	-0.034211
H	1.719634	1.563765	-0.513999
H	-0.155105	-1.592754	-2.765875
H	2.168913	1.078025	0.858549
O	1.321293	0.517178	2.353394
H	0.817355	-0.159529	1.870168
O	-0.730722	2.448484	2.104966
H	-0.368327	2.802422	1.286279
O	2.176519	-1.462547	-0.701702
H	1.348783	-1.521388	-0.196298

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	1.413627
B1	O5	1.448906
B1	F3	1.412530
B1	F4	1.403703
O5	H6	0.962456
H7	O18	0.963907
H8	O16	0.974713
H9	O20	0.974643
O10	H11	0.975085
O10	H14	0.960957
O12	H15	0.980299
O12	H13	0.962356
O16	H17	0.972313
O18	H19	0.962731
O20	H21	0.971618

Solvation input


CPCM Dielectric	-0.11917926Eh
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	-781.26837026	Eh
Nuclear Repulsion	659.95823144	Eh
Electronic Energy	-1441.22660170	Eh
One Electron Energy	-2412.75890172	Eh
Two Electron Energy	971.53230002	Eh
Potential Energy	-1557.80859014	Eh
Kinetic Energy	776.54021988	Eh
Virial Ratio	2.00608874

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.94164	-14.33077	-1.38913
y	2.28626	-1.52930	0.75696
z	4.91397	-3.12921	1.78476
μ [Debye]			6.06210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26837026	Eh
Dispersion correction	-0.00817594	Eh
Final Single Point Energy	-781.20610869	Eh
CPCM Dielectric	-0.11917926	Eh
Nuclear Repulsion	659.95823144	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF24_orca
B	-1.264194	-0.384887	-0.246954
F	-2.349968	0.170494	0.467411
F	-1.795839	-1.259342	-1.220941
F	-0.583542	0.655597	-0.898568
O	-0.334349	-1.065869	0.630683
H	-0.728789	-1.830036	1.063465
H	-1.389094	1.815439	1.807115
H	0.674817	1.243644	2.421331
H	2.428435	-0.527436	-0.579545
O	0.735255	-1.580982	-3.116808
H	1.297888	-1.532390	-2.321881
O	2.509941	1.298605	-0.032569
H	1.719574	1.564181	-0.512768
H	-0.157332	-1.596553	-2.760497
H	2.168499	1.077448	0.859426
O	1.319520	0.515502	2.353974
H	0.815506	-0.159600	1.868424
O	-0.728513	2.451261	2.105057
H	-0.365666	2.801595	1.285198
O	2.177572	-1.461448	-0.701604
H	1.349254	-1.520630	-0.197111

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	1.413390
B1	O5	1.448653
B1	F3	1.412788
B1	F4	1.403743
O5	H6	0.962722
H7	O18	0.964057
H8	O16	0.974869
H9	O20	0.974787
O10	H11	0.975103
O10	H14	0.961203
O12	H15	0.980382
O12	H13	0.962186
O16	H17	0.972395
O18	H19	0.962580
O20	H21	0.971662

Solvation input


CPCM Dielectric	-0.11930557Eh
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	-781.26837066	Eh
Nuclear Repulsion	659.99082896	Eh
Electronic Energy	-1441.25919962	Eh
One Electron Energy	-2412.83233217	Eh
Two Electron Energy	971.57313256	Eh
Potential Energy	-1557.80775929	Eh
Kinetic Energy	776.53938863	Eh
Virial Ratio	2.00608982

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.93926	-14.32713	-1.38786
y	2.28312	-1.55028	0.73284
z	4.93090	-3.14173	1.78917
μ [Debye]			6.04945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26837066	Eh
Dispersion correction	-0.00817663	Eh
Final Single Point Energy	-781.20610475	Eh
CPCM Dielectric	-0.11930557	Eh
Nuclear Repulsion	659.99082896	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF24_orca
B	-1.264013	-0.385966	-0.247610
F	-2.350652	0.168172	0.466235
F	-1.794312	-1.260236	-1.222729
F	-0.583284	0.654955	-0.898407
O	-0.333539	-1.066675	0.629731
H	-0.727761	-1.830265	1.062915
H	-1.388894	1.816926	1.805853
H	0.676264	1.245512	2.418075
H	2.428508	-0.525947	-0.580286
O	0.733775	-1.588642	-3.115863
H	1.294777	-1.530095	-2.320964
O	2.510350	1.300037	-0.031058
H	1.719015	1.564806	-0.510581
H	-0.159272	-1.591983	-2.761089
H	2.169602	1.072519	0.859607
O	1.318040	0.514784	2.355292
H	0.814219	-0.158761	1.867329
O	-0.728593	2.451304	2.106149
H	-0.364864	2.804021	1.287426
O	2.177911	-1.459756	-0.702511
H	1.351701	-1.520121	-0.194700

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	1.413304
B1	O5	1.448749
B1	F3	1.412948
B1	F4	1.403725
O5	H6	0.962356
H7	O18	0.963644
H8	O16	0.974567
H9	O20	0.974545
O10	H11	0.974687
O10	H14	0.960942
O12	H15	0.980387
O12	H13	0.962422
O16	H17	0.972423
O18	H19	0.962816
O20	H21	0.971668

Solvation input


CPCM Dielectric	-0.11931951Eh
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	-781.26838855	Eh
Nuclear Repulsion	659.95842864	Eh
Electronic Energy	-1441.22681719	Eh
One Electron Energy	-2412.75206335	Eh
Two Electron Energy	971.52524616	Eh
Potential Energy	-1557.81074950	Eh
Kinetic Energy	776.54236095	Eh
Virial Ratio	2.00608599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.93830	-14.32489	-1.38659
y	2.30438	-1.55060	0.75379
z	4.93491	-3.14931	1.78560
μ [Debye]			6.05737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26838855	Eh
Dispersion correction	-0.00817714	Eh
Final Single Point Energy	-781.20611601	Eh
CPCM Dielectric	-0.11931951	Eh
Nuclear Repulsion	659.95842864	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF24_orca
B	-1.264013	-0.385966	-0.247610
F	-2.350652	0.168172	0.466235
F	-1.794312	-1.260236	-1.222729
F	-0.583284	0.654955	-0.898407
O	-0.333539	-1.066675	0.629731
H	-0.727761	-1.830265	1.062915
H	-1.388894	1.816926	1.805853
H	0.676264	1.245512	2.418075
H	2.428508	-0.525947	-0.580286
O	0.733775	-1.588642	-3.115863
H	1.294777	-1.530095	-2.320964
O	2.510350	1.300037	-0.031058
H	1.719015	1.564806	-0.510581
H	-0.159272	-1.591983	-2.761089
H	2.169602	1.072519	0.859607
O	1.318040	0.514784	2.355292
H	0.814219	-0.158761	1.867329
O	-0.728593	2.451304	2.106149
H	-0.364864	2.804021	1.287426
O	2.177911	-1.459756	-0.702511
H	1.351701	-1.520121	-0.194700

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	1.413304
B1	O5	1.448749
B1	F3	1.412948
B1	F4	1.403725
O5	H6	0.962356
H7	O18	0.963644
H8	O16	0.974567
H9	O20	0.974545
O10	H11	0.974687
O10	H14	0.960942
O12	H15	0.980387
O12	H13	0.962422
O16	H17	0.972423
O18	H19	0.962816
O20	H21	0.971668

Solvation input


CPCM Dielectric	-0.11931934Eh
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	-781.26836310	Eh
Nuclear Repulsion	659.95842864	Eh
Electronic Energy	-1441.22679174	Eh
One Electron Energy	-2412.75206857	Eh
Two Electron Energy	971.52527683	Eh
Potential Energy	-1557.81023214	Eh
Kinetic Energy	776.54186904	Eh
Virial Ratio	2.00608659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.93830	-14.32531	-1.38701
y	2.30438	-1.55076	0.75362
z	4.93491	-3.14900	1.78591
μ [Debye]			6.05845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2683631	Eh
Dispersion correction	-0.00817714	Eh
Final Single Point Energy	-781.20609056	Eh
CPCM Dielectric	-0.11931934	Eh
Nuclear Repulsion	659.95842864	Eh

Report data

This HTML file

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