/6H2O/6Agua-BF3/basicity/water CONF104

Title:	/6H2O/6Agua-BF3/basicity/water CONF104_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498171
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/water CONF104_orca
B	-0.585551	0.045429	-0.063404
F	-0.632749	-1.343857	-0.078988
F	-0.381896	0.511346	1.238320
F	0.515414	0.464689	-0.871090
O	-1.819521	0.568974	-0.642936
H	-3.016282	-0.116579	-0.684676
H	2.139252	0.338286	-0.459903
H	1.820306	0.343973	2.529493
H	3.938170	2.643371	-1.682577
H	-3.535401	-3.582392	-0.376456
O	3.057309	0.292406	-0.104309
H	3.572955	1.140206	-0.421463
O	-3.939302	-0.656254	-0.723379
H	-3.770103	-1.599235	-0.318322
H	2.972680	0.318507	0.928658
H	-4.174721	-0.778478	-1.656321
O	4.301062	2.335620	-0.843240
H	5.217907	2.105274	-1.038440
O	2.777048	0.344675	2.399699
H	3.065868	1.207977	2.722557
O	-3.451290	-2.897224	0.299691
H	-2.504523	-2.853538	0.485961
H	-1.964475	1.506123	-0.462399

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	F3	1.397512
B1	O5	1.460356
B1	F2	1.390175
B1	F4	1.428377
O5	H23	0.965326
H6	O13	1.069913
H7	O11	0.985586
H8	O19	0.965506
H9	O17	0.964825
H10	O21	0.966284
O11	H15	1.036757
O11	H12	1.041750
O13	H16	0.969918
O13	H14	1.040150
O17	H18	0.965281
O19	H20	0.965891
O21	H22	0.965905

Solvation input


CPCM Dielectric	-0.14756194Eh
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	-782.16239822	Eh
Nuclear Repulsion	642.27251748	Eh
Electronic Energy	-1424.43491570	Eh
One Electron Energy	-2350.88481560	Eh
Two Electron Energy	926.44989990	Eh
Potential Energy	-1559.39118450	Eh
Kinetic Energy	777.22878628	Eh
Virial Ratio	2.00634770

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.31041	-3.38000	0.93041
y	1.23523	-0.20677	1.02846
z	-1.14087	-0.60700	-1.74786
μ [Debye]			5.67135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16239822	Eh
Dispersion correction	-0.00728321	Eh
Final Single Point Energy	-782.10041497	Eh
CPCM Dielectric	-0.14756194	Eh
Nuclear Repulsion	642.27251748	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF104_orca
B	-0.584634	0.043977	-0.061651
F	-0.631508	-1.345596	-0.080376
F	-0.382487	0.507152	1.240779
F	0.516720	0.465000	-0.867498
O	-1.817916	0.567761	-0.641881
H	-3.015251	-0.116986	-0.683105
H	2.137315	0.339301	-0.458155
H	1.819606	0.343068	2.529577
H	3.939900	2.642872	-1.685856
H	-3.534058	-3.580835	-0.378733
O	3.055607	0.295443	-0.102377
H	3.570917	1.142175	-0.422087
O	-3.938871	-0.655467	-0.723670
H	-3.771642	-1.598405	-0.317987
H	2.970105	0.324007	0.930192
H	-4.172670	-0.777041	-1.656634
O	4.302988	2.336675	-0.846026
H	5.217387	2.099812	-1.043223
O	2.776391	0.345214	2.399763
H	3.063624	1.207595	2.724080
O	-3.451465	-2.897075	0.297717
H	-2.505051	-2.853477	0.485185
H	-1.962853	1.504164	-0.461554

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	F3	1.397039
B1	O5	1.460137
B1	F2	1.390489
B1	F4	1.428156
O5	H23	0.964560
H6	O13	1.069898
H7	O11	0.985780
H8	O19	0.965554
H9	O17	0.964834
H10	O21	0.965367
O11	H15	1.036497
O11	H12	1.041496
O13	H16	0.969466
O13	H14	1.040037
O17	H18	0.964944
O19	H20	0.965083
O21	H22	0.965787

Solvation input


CPCM Dielectric	-0.14752717Eh
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	-782.16240531	Eh
Nuclear Repulsion	642.37353566	Eh
Electronic Energy	-1424.53594098	Eh
One Electron Energy	-2351.07219010	Eh
Two Electron Energy	926.53624913	Eh
Potential Energy	-1559.40117431	Eh
Kinetic Energy	777.23876900	Eh
Virial Ratio	2.00633478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.30064	-3.38044	0.92021
y	1.24666	-0.21961	1.02705
z	-1.15420	-0.59386	-1.74806
μ [Debye]			5.65934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16240531	Eh
Dispersion correction	-0.00728544	Eh
Final Single Point Energy	-782.10039816	Eh
CPCM Dielectric	-0.14752717	Eh
Nuclear Repulsion	642.37353566	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF104_orca
B	-0.582019	0.038029	-0.055060
F	-0.629509	-1.352202	-0.080038
F	-0.382119	0.495095	1.248620
F	0.520403	0.461668	-0.857430
O	-1.813083	0.563885	-0.636901
H	-3.013516	-0.115552	-0.681770
H	2.130349	0.348162	-0.452699
H	1.816599	0.343443	2.531864
H	3.942675	2.640642	-1.695792
H	-3.532967	-3.578032	-0.385004
O	3.049935	0.302628	-0.098837
H	3.568401	1.144779	-0.421364
O	-3.937404	-0.653229	-0.723258
H	-3.768809	-1.598216	-0.323959
H	2.965679	0.328472	0.934137
H	-4.172812	-0.768356	-1.656019
O	4.307014	2.338658	-0.854898
H	5.216913	2.089815	-1.056766
O	2.773279	0.349552	2.400387
H	3.057168	1.211449	2.725884
O	-3.451775	-2.896653	0.292316
H	-2.505775	-2.854360	0.481118
H	-1.956485	1.499747	-0.458035

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	F3	1.395869
B1	O5	1.459651
B1	F2	1.391266
B1	F4	1.427796
O5	H23	0.963532
H6	O13	1.069760
H7	O11	0.986372
H8	O19	0.965692
H9	O17	0.964904
H10	O21	0.964174
O11	H15	1.036727
O11	H12	1.040216
O13	H16	0.968873
O13	H14	1.039646
O17	H18	0.964671
O19	H20	0.964058
O21	H22	0.965583

Solvation input


CPCM Dielectric	-0.14738849Eh
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	-782.16249317	Eh
Nuclear Repulsion	642.65262982	Eh
Electronic Energy	-1424.81512299	Eh
One Electron Energy	-2351.60611537	Eh
Two Electron Energy	926.79099238	Eh
Potential Energy	-1559.41531934	Eh
Kinetic Energy	777.25282617	Eh
Virial Ratio	2.00631669

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.27622	-3.38201	0.89421
y	1.29982	-0.26754	1.03228
z	-1.21096	-0.54830	-1.75926
μ [Debye]			5.66097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16249317	Eh
Dispersion correction	-0.00729097	Eh
Final Single Point Energy	-782.10040049	Eh
CPCM Dielectric	-0.14738849	Eh
Nuclear Repulsion	642.65262982	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF104_orca
B	-0.580403	0.034658	-0.051947
F	-0.628676	-1.355648	-0.077652
F	-0.380716	0.490394	1.251983
F	0.522827	0.458046	-0.853719
O	-1.810619	0.561695	-0.634181
H	-3.012116	-0.116016	-0.679517
H	2.127775	0.348642	-0.450135
H	1.814837	0.343817	2.533379
H	3.943685	2.639876	-1.701748
H	-3.532644	-3.576466	-0.391428
O	3.048147	0.305830	-0.096807
H	3.564696	1.147005	-0.421782
O	-3.937416	-0.650874	-0.723557
H	-3.772933	-1.595286	-0.320879
H	2.964293	0.333420	0.936612
H	-4.170016	-0.767187	-1.657030
O	4.308193	2.338775	-0.860630
H	5.217208	2.086968	-1.063336
O	2.771492	0.351024	2.401865
H	3.054754	1.213034	2.728690
O	-3.451743	-2.896649	0.288102
H	-2.505630	-2.853873	0.476634
H	-1.952863	1.498303	-0.456420

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	F3	1.395637
B1	O5	1.459519
B1	F2	1.391381
B1	F4	1.428010
O5	H23	0.963881
H6	O13	1.069669
H7	O11	0.986792
H8	O19	0.965679
H9	O17	0.964887
H10	O21	0.964602
O11	H15	1.037182
O11	H12	1.039234
O13	H16	0.969022
O13	H14	1.039768
O17	H18	0.964782
O19	H20	0.964424
O21	H22	0.965662

Solvation input


CPCM Dielectric	-0.14724579Eh
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	-782.16254798	Eh
Nuclear Repulsion	642.72295714	Eh
Electronic Energy	-1424.88550512	Eh
One Electron Energy	-2351.73919545	Eh
Two Electron Energy	926.85369034	Eh
Potential Energy	-1559.40989512	Eh
Kinetic Energy	777.24734713	Eh
Virial Ratio	2.00632386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.25971	-3.38134	0.87837
y	1.33139	-0.29294	1.03845
z	-1.23711	-0.52506	-1.76217
μ [Debye]			5.65809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16254798	Eh
Dispersion correction	-0.00729297	Eh
Final Single Point Energy	-782.10040301	Eh
CPCM Dielectric	-0.14724579	Eh
Nuclear Repulsion	642.72295714	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF104_orca
B	-0.580403	0.034658	-0.051947
F	-0.628676	-1.355648	-0.077652
F	-0.380716	0.490394	1.251983
F	0.522827	0.458046	-0.853719
O	-1.810619	0.561695	-0.634181
H	-3.012116	-0.116016	-0.679517
H	2.127775	0.348642	-0.450135
H	1.814837	0.343817	2.533379
H	3.943685	2.639876	-1.701748
H	-3.532644	-3.576466	-0.391428
O	3.048147	0.305830	-0.096807
H	3.564696	1.147005	-0.421782
O	-3.937416	-0.650874	-0.723557
H	-3.772933	-1.595286	-0.320879
H	2.964293	0.333420	0.936612
H	-4.170016	-0.767187	-1.657030
O	4.308193	2.338775	-0.860630
H	5.217208	2.086968	-1.063336
O	2.771492	0.351024	2.401865
H	3.054754	1.213034	2.728690
O	-3.451743	-2.896649	0.288102
H	-2.505630	-2.853873	0.476634
H	-1.952863	1.498303	-0.456420

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	F3	1.395637
B1	O5	1.459519
B1	F2	1.391381
B1	F4	1.428010
O5	H23	0.963881
H6	O13	1.069669
H7	O11	0.986792
H8	O19	0.965679
H9	O17	0.964887
H10	O21	0.964602
O11	H15	1.037182
O11	H12	1.039234
O13	H16	0.969022
O13	H14	1.039768
O17	H18	0.964782
O19	H20	0.964424
O21	H22	0.965662

Solvation input


CPCM Dielectric	-0.14724493Eh
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	-782.16255744	Eh
Nuclear Repulsion	642.72295714	Eh
Electronic Energy	-1424.88551458	Eh
One Electron Energy	-2351.73958627	Eh
Two Electron Energy	926.85407169	Eh
Potential Energy	-1559.41046783	Eh
Kinetic Energy	777.24791038	Eh
Virial Ratio	2.00632314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.25971	-3.38167	0.87804
y	1.33139	-0.29303	1.03836
z	-1.23711	-0.52491	-1.76202
μ [Debye]			5.65736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16255744	Eh
Dispersion correction	-0.00729297	Eh
Final Single Point Energy	-782.10041247	Eh
CPCM Dielectric	-0.14724493	Eh
Nuclear Repulsion	642.72295714	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