/6H2O/6Agua-BF3/basicity/water CONF114

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF114_orca
B	0.608858	-0.047187	-0.765367
F	0.295673	-1.449320	-0.936483
F	0.547526	0.244231	0.597557
F	1.904296	0.142609	-1.241112
O	-0.362440	0.772017	-1.452898
H	-1.698320	1.119910	-0.853346
H	1.373369	-2.472384	-0.420795
H	2.370616	-0.878681	1.857656
H	-3.641647	4.177825	-0.388946
H	-1.636843	0.011347	2.002421
O	2.109876	-3.011463	-0.010839
H	2.775376	-3.147095	-0.704711
O	-2.594289	1.368133	-0.416746
H	-2.647164	2.386892	-0.344338
H	2.551794	-2.379588	0.769162
H	-2.593432	0.972075	0.527611
O	-2.727329	3.910120	-0.239949
H	-2.240562	4.289982	-0.980777
O	3.022297	-1.584498	1.740075
H	3.817679	-1.138810	1.417395
O	-2.533384	0.356595	1.920867
H	-2.572279	1.079898	2.557905
H	-0.438810	0.576742	-2.393287

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	1.444719
B1	F2	1.446839
B1	F3	1.395080
B1	F4	1.393024
O5	H23	0.963481
H6	O13	1.027129
H7	O11	1.000556
H8	O19	0.967828
H9	O17	0.964284
H10	O21	0.964175
O11	H15	1.096795
O11	H12	0.970950
O13	H14	1.022697
O13	H16	1.024047
O17	H18	0.964398
O19	H20	0.967157
O21	H22	0.964623

Solvation input


CPCM Dielectric	-0.14979333Eh
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	-782.16138424	Eh
Nuclear Repulsion	658.26476174	Eh
Electronic Energy	-1440.42614598	Eh
One Electron Energy	-2382.19275588	Eh
Two Electron Energy	941.76660990	Eh
Potential Energy	-1559.38936378	Eh
Kinetic Energy	777.22797954	Eh
Virial Ratio	2.00634744

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58606	7.62951	0.04346
y	4.72208	-3.66485	1.05723
z	5.44598	-4.93252	0.51346
μ [Debye]			2.98946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16138424	Eh
Dispersion correction	-0.00764259	Eh
Final Single Point Energy	-782.09891893	Eh
CPCM Dielectric	-0.14979333	Eh
Nuclear Repulsion	658.26476174	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF114_orca
B	0.609137	-0.047400	-0.763589
F	0.294114	-1.448623	-0.934435
F	0.549373	0.244740	0.599929
F	1.904862	0.141017	-1.240117
O	-0.361311	0.773589	-1.450670
H	-1.698811	1.119199	-0.852808
H	1.376056	-2.470185	-0.422285
H	2.371132	-0.878164	1.856047
H	-3.644105	4.176323	-0.390707
H	-1.636748	0.012183	2.002220
O	2.109942	-3.011934	-0.013930
H	2.777550	-3.146782	-0.705731
O	-2.594800	1.368542	-0.416940
H	-2.647404	2.387661	-0.346759
H	2.550242	-2.387226	0.772636
H	-2.592768	0.975980	0.528696
O	-2.729448	3.909991	-0.240762
H	-2.242698	4.288840	-0.982148
O	3.022314	-1.584819	1.739212
H	3.817495	-1.140262	1.414488
O	-2.534108	0.357312	1.921310
H	-2.572352	1.080569	2.558701
H	-0.436800	0.578789	-2.391470

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	1.444947
B1	F2	1.446324
B1	F3	1.395743
B1	F4	1.393371
O5	H23	0.963717
H6	O13	1.027107
H7	O11	0.999417
H8	O19	0.968013
H9	O17	0.964372
H10	O21	0.964840
O11	H15	1.096727
O11	H12	0.970811
O13	H14	1.022886
O13	H16	1.023883
O17	H18	0.964420
O19	H20	0.967155
O21	H22	0.964796

Solvation input


CPCM Dielectric	-0.14981634Eh
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	-782.16136028	Eh
Nuclear Repulsion	658.22926230	Eh
Electronic Energy	-1440.39062257	Eh
One Electron Energy	-2382.12248493	Eh
Two Electron Energy	941.73186236	Eh
Potential Energy	-1559.38494991	Eh
Kinetic Energy	777.22358964	Eh
Virial Ratio	2.00635309

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58545	7.63266	0.04722
y	4.72064	-3.66930	1.05134
z	5.43086	-4.92367	0.50719
μ [Debye]			2.96943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16136028	Eh
Dispersion correction	-0.00764335	Eh
Final Single Point Energy	-782.09887909	Eh
CPCM Dielectric	-0.14981634	Eh
Nuclear Repulsion	658.2292623	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF114_orca
B	0.609761	-0.048542	-0.760698
F	0.292935	-1.448406	-0.932908
F	0.550967	0.243133	0.603937
F	1.906083	0.139331	-1.237147
O	-0.359436	0.775302	-1.446728
H	-1.698847	1.121008	-0.852530
H	1.375703	-2.473584	-0.423841
H	2.373416	-0.880419	1.858650
H	-3.647592	4.175152	-0.392524
H	-1.636140	0.015503	2.002928
O	2.110886	-3.011868	-0.016598
H	2.776417	-3.152285	-0.709093
O	-2.595974	1.369021	-0.418392
H	-2.650379	2.388375	-0.347826
H	2.552363	-2.382179	0.763825
H	-2.594413	0.976949	0.527261
O	-2.732693	3.909465	-0.242233
H	-2.246153	4.286647	-0.984660
O	3.023749	-1.587627	1.739218
H	3.819597	-1.142310	1.417509
O	-2.534408	0.360183	1.922070
H	-2.571917	1.084453	2.558648
H	-0.433047	0.582030	-2.388238

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	1.445233
B1	F2	1.445564
B1	F3	1.396696
B1	F4	1.393826
O5	H23	0.963957
H6	O13	1.027046
H7	O11	0.998043
H8	O19	0.968163
H9	O17	0.964478
H10	O21	0.965519
O11	H15	1.095660
O11	H12	0.970669
O13	H14	1.023241
O13	H16	1.023710
O17	H18	0.964461
O19	H20	0.967046
O21	H22	0.964990

Solvation input


CPCM Dielectric	-0.14987543Eh
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	-782.16136088	Eh
Nuclear Repulsion	658.15754621	Eh
Electronic Energy	-1440.31890709	Eh
One Electron Energy	-2381.98528439	Eh
Two Electron Energy	941.66637730	Eh
Potential Energy	-1559.38231244	Eh
Kinetic Energy	777.22095156	Eh
Virial Ratio	2.00635651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59052	7.63587	0.04535
y	4.72860	-3.68018	1.04843
z	5.40237	-4.91228	0.49008
μ [Debye]			2.94392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16136088	Eh
Dispersion correction	-0.0076428	Eh
Final Single Point Energy	-782.09889155	Eh
CPCM Dielectric	-0.14987543	Eh
Nuclear Repulsion	658.15754621	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF114_orca
B	0.609761	-0.048542	-0.760698
F	0.292935	-1.448406	-0.932908
F	0.550967	0.243133	0.603937
F	1.906083	0.139331	-1.237147
O	-0.359436	0.775302	-1.446728
H	-1.698847	1.121008	-0.852530
H	1.375703	-2.473584	-0.423841
H	2.373416	-0.880419	1.858650
H	-3.647592	4.175152	-0.392524
H	-1.636140	0.015503	2.002928
O	2.110886	-3.011868	-0.016598
H	2.776417	-3.152285	-0.709093
O	-2.595974	1.369021	-0.418392
H	-2.650379	2.388375	-0.347826
H	2.552363	-2.382179	0.763825
H	-2.594413	0.976949	0.527261
O	-2.732693	3.909465	-0.242233
H	-2.246153	4.286647	-0.984660
O	3.023749	-1.587627	1.739218
H	3.819597	-1.142310	1.417509
O	-2.534408	0.360183	1.922070
H	-2.571917	1.084453	2.558648
H	-0.433047	0.582030	-2.388238

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	1.445233
B1	F2	1.445564
B1	F3	1.396696
B1	F4	1.393826
O5	H23	0.963957
H6	O13	1.027046
H7	O11	0.998043
H8	O19	0.968163
H9	O17	0.964478
H10	O21	0.965519
O11	H15	1.095660
O11	H12	0.970669
O13	H14	1.023241
O13	H16	1.023710
O17	H18	0.964461
O19	H20	0.967046
O21	H22	0.964990

Solvation input


CPCM Dielectric	-0.14987361Eh
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	-782.16140331	Eh
Nuclear Repulsion	658.15754621	Eh
Electronic Energy	-1440.31894952	Eh
One Electron Energy	-2381.98612510	Eh
Two Electron Energy	941.66717558	Eh
Potential Energy	-1559.38331570	Eh
Kinetic Energy	777.22191239	Eh
Virial Ratio	2.00635532

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59052	7.63554	0.04501
y	4.72860	-3.68104	1.04757
z	5.40237	-4.91317	0.48920
μ [Debye]			2.94095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16140331	Eh
Dispersion correction	-0.0076428	Eh
Final Single Point Energy	-782.09893397	Eh
CPCM Dielectric	-0.14987361	Eh
Nuclear Repulsion	658.15754621	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF114_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498189
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 )

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