/6H2O/6Agua-BF3/basicity/water CONF96

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF96_orca
B	0.756658	0.330096	-0.469299
F	0.284643	-0.090414	0.775613
F	2.034569	0.870131	-0.338391
F	0.864032	-0.837331	-1.312694
O	-0.184478	1.273062	-1.028741
H	-1.663391	1.231853	-0.805009
H	2.013473	-1.876134	-0.936621
H	3.485216	-1.336618	2.004970
H	-4.105110	3.441917	0.805599
H	-3.117523	-1.367124	0.875565
O	2.730746	-2.464514	-0.570046
H	3.561647	-2.187369	-0.987902
O	-2.669770	1.193439	-0.598831
H	-2.969755	2.116476	-0.280772
H	2.794665	-2.254458	0.504984
H	-2.786213	0.515152	0.158814
O	-3.402681	3.522126	0.150046
H	-3.819301	3.953380	-0.604789
O	2.803978	-1.997247	1.818818
H	1.966112	-1.560143	2.024091
O	-2.833528	-0.534345	1.269674
H	-1.902387	-0.672664	1.482982
H	0.051457	1.589173	-1.907616

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	1.393496
B1	F4	1.444206
B1	F2	1.396221
B1	O5	1.444956
O5	H23	0.963334
H6	O13	1.028000
H7	O11	0.997521
H8	O19	0.967041
H9	O17	0.964152
H10	O21	0.964104
O11	H15	1.097223
O11	H12	0.970469
O13	H16	1.023552
O13	H14	1.021347
H15	O19	1.338807
O17	H18	0.964017
O19	H20	0.967066
O21	H22	0.965223

Solvation input


CPCM Dielectric	-0.14809457Eh
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	-782.16188483	Eh
Nuclear Repulsion	656.55856087	Eh
Electronic Energy	-1438.72044570	Eh
One Electron Energy	-2378.91052866	Eh
Two Electron Energy	940.19008296	Eh
Potential Energy	-1559.38996496	Eh
Kinetic Energy	777.22808014	Eh
Virial Ratio	2.00634795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.92215	9.09369	-0.82846
y	0.32627	-0.83051	-0.50425
z	3.50479	-3.18893	0.31585
μ [Debye]			2.59260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16188483	Eh
Dispersion correction	-0.00759656	Eh
Final Single Point Energy	-782.09898152	Eh
CPCM Dielectric	-0.14809457	Eh
Nuclear Repulsion	656.55856087	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF96_orca
B	0.756896	0.331915	-0.466843
F	0.284990	-0.086686	0.779654
F	2.035698	0.869665	-0.338154
F	0.861854	-0.836186	-1.308328
O	-0.183612	1.276040	-1.025785
H	-1.663356	1.232085	-0.805912
H	2.013351	-1.874211	-0.935759
H	3.487956	-1.336025	2.001559
H	-4.106731	3.440989	0.803843
H	-3.118191	-1.366974	0.874215
O	2.728378	-2.465746	-0.571180
H	3.560134	-2.194044	-0.991127
O	-2.669975	1.194412	-0.600563
H	-2.969500	2.117208	-0.280554
H	2.796040	-2.254101	0.502918
H	-2.787129	0.514745	0.155693
O	-3.403623	3.521401	0.148791
H	-3.821502	3.951959	-0.606057
O	2.807737	-1.998182	1.817870
H	1.969724	-1.562573	2.028886
O	-2.834486	-0.533686	1.268414
H	-1.904122	-0.672836	1.484550
H	0.052533	1.589284	-1.905735

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	1.393223
B1	F4	1.443459
B1	F2	1.397024
B1	O5	1.445110
O5	H23	0.963430
H6	O13	1.028041
H7	O11	0.997043
H8	O19	0.966898
H9	O17	0.964324
H10	O21	0.964495
O11	H15	1.096840
O11	H12	0.970565
O13	H16	1.023521
O13	H14	1.021603
H15	O19	1.339675
O17	H18	0.964261
O19	H20	0.967754
O21	H22	0.965223

Solvation input


CPCM Dielectric	-0.14815992Eh
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	-782.16187707	Eh
Nuclear Repulsion	656.50608083	Eh
Electronic Energy	-1438.66795790	Eh
One Electron Energy	-2378.81606474	Eh
Two Electron Energy	940.14810684	Eh
Potential Energy	-1559.38718915	Eh
Kinetic Energy	777.22531208	Eh
Virial Ratio	2.00635152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.92099	9.09399	-0.82700
y	0.30732	-0.82388	-0.51657
z	3.48120	-3.17469	0.30651
μ [Debye]			2.59801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16187707	Eh
Dispersion correction	-0.00759444	Eh
Final Single Point Energy	-782.09899559	Eh
CPCM Dielectric	-0.14815992	Eh
Nuclear Repulsion	656.50608083	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF96_orca
B	0.756896	0.331915	-0.466843
F	0.284990	-0.086686	0.779654
F	2.035698	0.869665	-0.338154
F	0.861854	-0.836186	-1.308328
O	-0.183612	1.276040	-1.025785
H	-1.663356	1.232085	-0.805912
H	2.013351	-1.874211	-0.935759
H	3.487956	-1.336025	2.001559
H	-4.106731	3.440989	0.803843
H	-3.118191	-1.366974	0.874215
O	2.728378	-2.465746	-0.571180
H	3.560134	-2.194044	-0.991127
O	-2.669975	1.194412	-0.600563
H	-2.969500	2.117208	-0.280554
H	2.796040	-2.254101	0.502918
H	-2.787129	0.514745	0.155693
O	-3.403623	3.521401	0.148791
H	-3.821502	3.951959	-0.606057
O	2.807737	-1.998182	1.817870
H	1.969724	-1.562573	2.028886
O	-2.834486	-0.533686	1.268414
H	-1.904122	-0.672836	1.484550
H	0.052533	1.589284	-1.905735

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	1.393223
B1	F4	1.443459
B1	F2	1.397024
B1	O5	1.445110
O5	H23	0.963430
H6	O13	1.028041
H7	O11	0.997043
H8	O19	0.966898
H9	O17	0.964324
H10	O21	0.964495
O11	H15	1.096840
O11	H12	0.970565
O13	H16	1.023521
O13	H14	1.021603
H15	O19	1.339675
O17	H18	0.964261
O19	H20	0.967754
O21	H22	0.965223

Solvation input


CPCM Dielectric	-0.14816003Eh
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	-782.16189142	Eh
Nuclear Repulsion	656.50608083	Eh
Electronic Energy	-1438.66797224	Eh
One Electron Energy	-2378.81687451	Eh
Two Electron Energy	940.14890226	Eh
Potential Energy	-1559.38814465	Eh
Kinetic Energy	777.22625323	Eh
Virial Ratio	2.00635032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.92099	9.09412	-0.82686
y	0.30732	-0.82388	-0.51656
z	3.48120	-3.17482	0.30638
μ [Debye]			2.59762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16189142	Eh
Dispersion correction	-0.00759444	Eh
Final Single Point Energy	-782.09900994	Eh
CPCM Dielectric	-0.14816003	Eh
Nuclear Repulsion	656.50608083	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF96_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498407
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