/6H2O/6Agua-BF3/basicity/water CONF69

Title:	/6H2O/6Agua-BF3/basicity/water CONF69_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498326
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 CONF69_orca
B	0.155119	-0.220160	-0.267390
F	-0.751930	-0.811660	0.612932
F	-0.569995	0.337405	-1.351563
F	0.854162	0.790183	0.392811
O	1.128445	-1.198101	-0.760298
H	-2.219345	0.992460	-0.860990
H	2.394417	-0.844948	-1.086734
H	4.436909	-2.189384	0.975855
H	-1.908996	2.052433	2.387478
H	-4.375403	-0.471182	1.581994
O	3.427800	-0.603061	-1.297694
H	3.499620	0.361313	-1.373468
O	-2.940793	1.327231	-0.287388
H	-2.460378	1.828422	0.491276
H	3.998608	-0.891134	-0.482191
H	-3.421695	0.493989	0.116965
O	-1.698714	2.496198	1.555662
H	-0.772312	2.272838	1.389504
O	4.786049	-1.335613	0.691385
H	5.693417	-1.514070	0.415749
O	-4.069662	-0.686656	0.692001
H	-3.376129	-1.344955	0.826029
H	0.767292	-1.818159	-1.406501

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	1.418485
B1	F4	1.394747
B1	O5	1.465159
B1	F2	1.395556
O5	H23	0.965651
H6	O13	0.980601
H7	O11	1.082078
H8	O19	0.965270
H9	O17	0.965952
H10	O21	0.965398
O11	H15	1.036269
O11	H12	0.970009
O13	H14	1.043220
O13	H16	1.043581
O17	H18	0.967326
O19	H20	0.964955
O21	H22	0.965562

Solvation input


CPCM Dielectric	-0.14716394Eh
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	-782.16128159	Eh
Nuclear Repulsion	655.50345568	Eh
Electronic Energy	-1437.66473727	Eh
One Electron Energy	-2376.72238360	Eh
Two Electron Energy	939.05764633	Eh
Potential Energy	-1559.37985374	Eh
Kinetic Energy	777.21857215	Eh
Virial Ratio	2.00635948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.18515	-0.39827	1.78688
y	-1.25804	-0.24506	-1.50311
z	3.17220	-2.00918	1.16302
μ [Debye]			6.63057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16128159	Eh
Dispersion correction	-0.0076469	Eh
Final Single Point Energy	-782.09913305	Eh
CPCM Dielectric	-0.14716394	Eh
Nuclear Repulsion	655.50345568	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF69_orca
B	0.154186	-0.224860	-0.265846
F	-0.750036	-0.821603	0.613718
F	-0.573325	0.332676	-1.349811
F	0.849483	0.788066	0.394438
O	1.130260	-1.199505	-0.759148
H	-2.218260	0.995984	-0.857635
H	2.394693	-0.840535	-1.081494
H	4.441316	-2.186113	0.977102
H	-1.912751	2.055268	2.388473
H	-4.375135	-0.469866	1.579364
O	3.427077	-0.603170	-1.299234
H	3.501957	0.360546	-1.371968
O	-2.941401	1.330957	-0.287099
H	-2.462568	1.830415	0.493023
H	4.005970	-0.899497	-0.492455
H	-3.421997	0.496613	0.115483
O	-1.702747	2.499079	1.557020
H	-0.776791	2.276955	1.391844
O	4.788284	-1.333390	0.688240
H	5.694980	-1.514676	0.413251
O	-4.069829	-0.684691	0.689122
H	-3.377074	-1.343734	0.821985
H	0.770216	-1.821509	-1.402930

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	1.419542
B1	F4	1.394787
B1	O5	1.464923
B1	F2	1.395476
O5	H23	0.964871
H6	O13	0.980128
H7	O11	1.081466
H8	O19	0.964865
H9	O17	0.965600
H10	O21	0.965346
O11	H15	1.036252
O11	H12	0.969353
O13	H14	1.042751
O13	H16	1.043635
O17	H18	0.966445
O19	H20	0.964666
O21	H22	0.965350

Solvation input


CPCM Dielectric	-0.14730550Eh
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	-782.16124102	Eh
Nuclear Repulsion	655.33621607	Eh
Electronic Energy	-1437.49745709	Eh
One Electron Energy	-2376.38678766	Eh
Two Electron Energy	938.88933057	Eh
Potential Energy	-1559.38957051	Eh
Kinetic Energy	777.22832949	Eh
Virial Ratio	2.00634680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20651	-0.40368	1.80283
y	-1.21699	-0.28100	-1.49799
z	3.16531	-1.99470	1.17061
μ [Debye]			6.65956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16124102	Eh
Dispersion correction	-0.00764212	Eh
Final Single Point Energy	-782.09916659	Eh
CPCM Dielectric	-0.1473055	Eh
Nuclear Repulsion	655.33621607	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF69_orca
B	0.154619	-0.232742	-0.262677
F	-0.744702	-0.835959	0.617245
F	-0.578479	0.324157	-1.345785
F	0.845465	0.784599	0.395458
O	1.133492	-1.202699	-0.758769
H	-2.215800	1.001296	-0.851387
H	2.397035	-0.846664	-1.084391
H	4.456285	-2.185753	0.974782
H	-1.923199	2.060644	2.391326
H	-4.375561	-0.468327	1.572694
O	3.429096	-0.604612	-1.295110
H	3.497777	0.358014	-1.376493
O	-2.942617	1.338090	-0.287439
H	-2.467427	1.838091	0.493835
H	4.005444	-0.892124	-0.484178
H	-3.422469	0.502859	0.114510
O	-1.712570	2.505112	1.560864
H	-0.786784	2.285170	1.398095
O	4.800711	-1.333110	0.684195
H	5.702596	-1.520171	0.398128
O	-4.069999	-0.681127	0.682128
H	-3.378056	-1.341013	0.813092
H	0.771716	-1.830256	-1.394638

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	1.421511
B1	F4	1.394773
B1	O5	1.464622
B1	F2	1.395318
O5	H23	0.963867
H6	O13	0.979658
H7	O11	1.080806
H8	O19	0.964401
H9	O17	0.965186
H10	O21	0.965277
O11	H15	1.035592
O11	H12	0.968498
O13	H14	1.042207
O13	H16	1.043758
O17	H18	0.965375
O19	H20	0.964481
O21	H22	0.965084

Solvation input


CPCM Dielectric	-0.14748283Eh
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	-782.16114416	Eh
Nuclear Repulsion	654.86367587	Eh
Electronic Energy	-1437.02482003	Eh
One Electron Energy	-2375.43460589	Eh
Two Electron Energy	938.40978586	Eh
Potential Energy	-1559.40031527	Eh
Kinetic Energy	777.23917111	Eh
Virial Ratio	2.00633264

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20543	-0.41016	1.79527
y	-1.14780	-0.33639	-1.48418
z	3.13988	-1.97248	1.16740
μ [Debye]			6.62264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16114416	Eh
Dispersion correction	-0.00763053	Eh
Final Single Point Energy	-782.09925168	Eh
CPCM Dielectric	-0.14748283	Eh
Nuclear Repulsion	654.86367587	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF69_orca
B	0.154563	-0.234264	-0.260313
F	-0.745784	-0.835975	0.619275
F	-0.578127	0.321988	-1.344237
F	0.845490	0.783201	0.397249
O	1.133448	-1.204131	-0.756217
H	-2.213769	1.002671	-0.850862
H	2.397002	-0.847724	-1.082780
H	4.461315	-2.186091	0.973114
H	-1.928662	2.063526	2.393552
H	-4.375793	-0.467733	1.570150
O	3.428523	-0.605128	-1.296316
H	3.497584	0.357964	-1.375502
O	-2.942333	1.339165	-0.288347
H	-2.469528	1.839676	0.494405
H	4.008502	-0.895625	-0.488868
H	-3.422642	0.503388	0.112091
O	-1.717213	2.507696	1.562901
H	-0.790520	2.288547	1.401314
O	4.804723	-1.333452	0.680209
H	5.707452	-1.519746	0.395647
O	-4.070433	-0.680373	0.679450
H	-3.378318	-1.340311	0.810064
H	0.771114	-1.833772	-1.390450

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	1.421669
B1	F4	1.394634
B1	O5	1.464506
B1	F2	1.395119
O5	H23	0.964357
H6	O13	0.980029
H7	O11	1.080965
H8	O19	0.964736
H9	O17	0.965390
H10	O21	0.965302
O11	H15	1.035730
O11	H12	0.968807
O13	H14	1.042476
O13	H16	1.043825
O17	H18	0.965866
O19	H20	0.964676
O21	H22	0.965195

Solvation input


CPCM Dielectric	-0.14749560Eh
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	-782.16113706	Eh
Nuclear Repulsion	654.71875855	Eh
Electronic Energy	-1436.87989561	Eh
One Electron Energy	-2375.15473919	Eh
Two Electron Energy	938.27484358	Eh
Potential Energy	-1559.39201914	Eh
Kinetic Energy	777.23088208	Eh
Virial Ratio	2.00634336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20984	-0.40879	1.80105
y	-1.13813	-0.34573	-1.48386
z	3.12695	-1.95665	1.17030
μ [Debye]			6.63562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16113706	Eh
Dispersion correction	-0.00762688	Eh
Final Single Point Energy	-782.09926783	Eh
CPCM Dielectric	-0.1474956	Eh
Nuclear Repulsion	654.71875855	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF69_orca
B	0.154563	-0.234264	-0.260313
F	-0.745784	-0.835975	0.619275
F	-0.578127	0.321988	-1.344237
F	0.845490	0.783201	0.397249
O	1.133448	-1.204131	-0.756217
H	-2.213769	1.002671	-0.850862
H	2.397002	-0.847724	-1.082780
H	4.461315	-2.186091	0.973114
H	-1.928662	2.063526	2.393552
H	-4.375793	-0.467733	1.570150
O	3.428523	-0.605128	-1.296316
H	3.497584	0.357964	-1.375502
O	-2.942333	1.339165	-0.288347
H	-2.469528	1.839676	0.494405
H	4.008502	-0.895625	-0.488868
H	-3.422642	0.503388	0.112091
O	-1.717213	2.507696	1.562901
H	-0.790520	2.288547	1.401314
O	4.804723	-1.333452	0.680209
H	5.707452	-1.519746	0.395647
O	-4.070433	-0.680373	0.679450
H	-3.378318	-1.340311	0.810064
H	0.771114	-1.833772	-1.390450

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	1.421669
B1	F4	1.394634
B1	O5	1.464506
B1	F2	1.395119
O5	H23	0.964357
H6	O13	0.980029
H7	O11	1.080965
H8	O19	0.964736
H9	O17	0.965390
H10	O21	0.965302
O11	H15	1.035730
O11	H12	0.968807
O13	H14	1.042476
O13	H16	1.043825
O17	H18	0.965866
O19	H20	0.964676
O21	H22	0.965195

Solvation input


CPCM Dielectric	-0.14749571Eh
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	-782.16116067	Eh
Nuclear Repulsion	654.71875855	Eh
Electronic Energy	-1436.87991922	Eh
One Electron Energy	-2375.15609422	Eh
Two Electron Energy	938.27617500	Eh
Potential Energy	-1559.39354378	Eh
Kinetic Energy	777.23238312	Eh
Virial Ratio	2.00634145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20984	-0.40880	1.80104
y	-1.13813	-0.34572	-1.48384
z	3.12695	-1.95659	1.17036
μ [Debye]			6.63564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16116067	Eh
Dispersion correction	-0.00762688	Eh
Final Single Point Energy	-782.09929144	Eh
CPCM Dielectric	-0.14749571	Eh
Nuclear Repulsion	654.71875855	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