/6H2O/6Agua-BF3/basicity/water CONF53

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF53_orca
B	0.410021	-0.037909	-0.706347
F	-0.145215	-0.943482	0.201843
F	-0.634913	0.794837	-1.205888
F	1.362300	0.754198	-0.078251
O	1.056328	-0.710449	-1.837960
H	-1.957485	1.359062	-0.380171
H	2.256557	-1.364378	-1.628832
H	3.352253	-0.658161	1.221421
H	-3.095824	3.880500	1.941438
H	-3.392135	-0.462395	2.194597
O	3.186464	-1.858163	-1.448641
H	3.855110	-1.462644	-2.026685
O	-2.786868	1.574162	0.113198
H	-2.573467	2.302860	0.819619
H	3.471343	-1.686784	-0.462747
H	-3.068873	0.702248	0.599063
O	-2.304710	3.337769	1.840539
H	-1.634181	3.943120	1.501333
O	3.845856	-1.435318	0.929587
H	3.511908	-2.158781	1.475987
O	-3.422211	-0.581900	1.237638
H	-2.688140	-1.176896	1.044580
H	0.459002	-1.293153	-2.323872

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	1.397554
B1	F4	1.388803
B1	O5	1.466482
B1	F3	1.426497
O5	H23	0.965636
H6	O13	0.988715
H7	O11	1.068185
H8	O19	0.965807
H9	O17	0.964676
H10	O21	0.964861
O11	H15	1.040439
O11	H12	0.968327
O13	H14	1.037098
O13	H16	1.037220
O17	H18	0.964945
O19	H20	0.966164
O21	H22	0.964444

Solvation input


CPCM Dielectric	-0.14678224Eh
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	-782.16162557	Eh
Nuclear Repulsion	646.85017610	Eh
Electronic Energy	-1429.01180167	Eh
One Electron Energy	-2359.76278109	Eh
Two Electron Energy	930.75097942	Eh
Potential Energy	-1559.40035523	Eh
Kinetic Energy	777.23872966	Eh
Virial Ratio	2.00633383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62147	2.36994	-0.25152
y	0.37531	-0.04600	0.32931
z	5.81522	-4.12276	1.69246
μ [Debye]			4.42894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16162557	Eh
Dispersion correction	-0.00730058	Eh
Final Single Point Energy	-782.10076324	Eh
CPCM Dielectric	-0.14678224	Eh
Nuclear Repulsion	646.8501761	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF53_orca
B	0.410211	-0.043544	-0.707422
F	-0.147170	-0.947076	0.199873
F	-0.632310	0.793563	-1.205016
F	1.361271	0.745661	-0.075825
O	1.056340	-0.716406	-1.836726
H	-1.957641	1.359387	-0.379966
H	2.258101	-1.368449	-1.629300
H	3.348019	-0.655584	1.219353
H	-3.095148	3.880088	1.944122
H	-3.394628	-0.460031	2.195169
O	3.192798	-1.857225	-1.451311
H	3.859234	-1.453806	-2.027568
O	-2.785092	1.576322	0.114037
H	-2.570093	2.304128	0.820744
H	3.475535	-1.684418	-0.464792
H	-3.070702	0.704446	0.599030
O	-2.303360	3.338264	1.841911
H	-1.634311	3.944476	1.501459
O	3.843545	-1.432043	0.930164
H	3.506916	-2.154974	1.474075
O	-3.424881	-0.579494	1.237998
H	-2.692267	-1.177473	1.044531
H	0.458790	-1.297507	-2.323094

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	1.396506
B1	F4	1.387903
B1	O5	1.464771
B1	F3	1.426604
O5	H23	0.965038
H6	O13	0.987813
H7	O11	1.069692
H8	O19	0.965435
H9	O17	0.964857
H10	O21	0.965071
O11	H15	1.040684
O11	H12	0.968997
O13	H14	1.036996
O13	H16	1.037766
O17	H18	0.964897
O19	H20	0.965291
O21	H22	0.965262

Solvation input


CPCM Dielectric	-0.14674783Eh
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	-782.16167972	Eh
Nuclear Repulsion	646.90757309	Eh
Electronic Energy	-1429.06925281	Eh
One Electron Energy	-2359.88110009	Eh
Two Electron Energy	930.81184728	Eh
Potential Energy	-1559.40540787	Eh
Kinetic Energy	777.24372815	Eh
Virial Ratio	2.00632743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62827	2.36525	-0.26302
y	0.41896	-0.07676	0.34219
z	5.81105	-4.12807	1.68298
μ [Debye]			4.41622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16167972	Eh
Dispersion correction	-0.00730054	Eh
Final Single Point Energy	-782.10077385	Eh
CPCM Dielectric	-0.14674783	Eh
Nuclear Repulsion	646.90757309	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF53_orca
B	0.410211	-0.043544	-0.707422
F	-0.147170	-0.947076	0.199873
F	-0.632310	0.793563	-1.205016
F	1.361271	0.745661	-0.075825
O	1.056340	-0.716406	-1.836726
H	-1.957641	1.359387	-0.379966
H	2.258101	-1.368449	-1.629300
H	3.348019	-0.655584	1.219353
H	-3.095148	3.880088	1.944122
H	-3.394628	-0.460031	2.195169
O	3.192798	-1.857225	-1.451311
H	3.859234	-1.453806	-2.027568
O	-2.785092	1.576322	0.114037
H	-2.570093	2.304128	0.820744
H	3.475535	-1.684418	-0.464792
H	-3.070702	0.704446	0.599030
O	-2.303360	3.338264	1.841911
H	-1.634311	3.944476	1.501459
O	3.843545	-1.432043	0.930164
H	3.506916	-2.154974	1.474075
O	-3.424881	-0.579494	1.237998
H	-2.692267	-1.177473	1.044531
H	0.458790	-1.297507	-2.323094

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	1.396506
B1	F4	1.387903
B1	O5	1.464771
B1	F3	1.426604
O5	H23	0.965038
H6	O13	0.987813
H7	O11	1.069692
H8	O19	0.965435
H9	O17	0.964857
H10	O21	0.965071
O11	H15	1.040684
O11	H12	0.968997
O13	H14	1.036996
O13	H16	1.037766
O17	H18	0.964897
O19	H20	0.965291
O21	H22	0.965262

Solvation input


CPCM Dielectric	-0.14674738Eh
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	-782.16167094	Eh
Nuclear Repulsion	646.90757309	Eh
Electronic Energy	-1429.06924403	Eh
One Electron Energy	-2359.88009249	Eh
Two Electron Energy	930.81084847	Eh
Potential Energy	-1559.40467605	Eh
Kinetic Energy	777.24300511	Eh
Virial Ratio	2.00632835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62827	2.36517	-0.26310
y	0.41896	-0.07668	0.34228
z	5.81105	-4.12799	1.68306
μ [Debye]			4.41649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16167094	Eh
Dispersion correction	-0.00730054	Eh
Final Single Point Energy	-782.10076507	Eh
CPCM Dielectric	-0.14674738	Eh
Nuclear Repulsion	646.90757309	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF53_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498292
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 )

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