/6H2O/6Agua-BF3/basicity/water CONF121

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF121_orca
B	0.035508	-0.968676	-0.537318
F	0.198491	-2.325459	-0.266175
F	0.208660	-0.218633	0.620030
F	1.074866	-0.602322	-1.472815
O	-1.265610	-0.670450	-1.092409
H	-2.121340	0.508344	-0.768328
H	3.721404	-1.951731	-0.820639
H	2.542120	-0.430130	1.954629
H	-1.539696	3.297090	1.374959
H	-5.287054	0.761135	0.937736
O	3.510353	-1.014103	-0.679205
H	2.588637	-0.863122	-1.029752
O	-2.717730	1.305945	-0.514086
H	-2.120172	2.025738	-0.098932
H	3.502350	-0.814471	0.402871
H	-3.390871	0.989781	0.187198
O	-1.195417	3.081275	0.499640
H	-0.360481	2.629298	0.673764
O	3.468659	-0.562429	1.708866
H	3.899555	0.285502	1.882675
O	-4.401161	0.509992	1.227105
H	-4.402737	-0.455410	1.214328
H	-1.448143	-1.089155	-1.940463

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	1.393177
B1	F4	1.445557
B1	F3	1.389964
B1	O5	1.445674
O5	H23	0.963238
H6	O13	1.027856
H7	O11	0.971438
H8	O19	0.967666
H9	O17	0.965032
H10	O21	0.965201
O11	H15	1.100366
O11	H12	0.997617
O13	H16	1.022193
O13	H14	1.023489
H15	O19	1.330520
O17	H18	0.965257
O19	H20	0.966886
O21	H22	0.965488

Solvation input


CPCM Dielectric	-0.15284364Eh
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	-782.15929388	Eh
Nuclear Repulsion	650.15118148	Eh
Electronic Energy	-1432.31047536	Eh
One Electron Energy	-2366.37960297	Eh
Two Electron Energy	934.06912762	Eh
Potential Energy	-1559.39095877	Eh
Kinetic Energy	777.23166489	Eh
Virial Ratio	2.00633997

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.71509	4.93696	0.22187
y	9.41044	-8.13416	1.27628
z	5.41540	-3.68522	1.73019
μ [Debye]			5.49385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15929388	Eh
Dispersion correction	-0.00734839	Eh
Final Single Point Energy	-782.09860851	Eh
CPCM Dielectric	-0.15284364	Eh
Nuclear Repulsion	650.15118148	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF121_orca
B	0.036642	-0.972285	-0.538732
F	0.200521	-2.328951	-0.263858
F	0.211527	-0.219139	0.617792
F	1.073256	-0.604327	-1.475446
O	-1.266102	-0.673434	-1.088715
H	-2.120799	0.505296	-0.766258
H	3.718922	-1.946382	-0.823782
H	2.537489	-0.429201	1.956589
H	-1.537046	3.297761	1.376293
H	-5.285481	0.757166	0.931615
O	3.508127	-1.009909	-0.680466
H	2.587586	-0.859884	-1.031669
O	-2.715100	1.305323	-0.515482
H	-2.116349	2.022543	-0.097949
H	3.496405	-0.813862	0.401821
H	-3.391519	0.992205	0.184446
O	-1.193438	3.079771	0.501594
H	-0.356978	2.631573	0.676308
O	3.463096	-0.562042	1.708416
H	3.896186	0.284741	1.883973
O	-4.400126	0.512965	1.225942
H	-4.397780	-0.451637	1.217285
H	-1.448976	-1.090148	-1.937320

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	1.393899
B1	F4	1.444782
B1	F3	1.391173
B1	O5	1.445315
O5	H23	0.962925
H6	O13	1.027680
H7	O11	0.970544
H8	O19	0.967463
H9	O17	0.964720
H10	O21	0.964425
O11	H15	1.099962
O11	H12	0.996618
O13	H16	1.022489
O13	H14	1.023348
H15	O19	1.331057
O17	H18	0.964921
O19	H20	0.967176
O21	H22	0.964644

Solvation input


CPCM Dielectric	-0.15281091Eh
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	-782.15927660	Eh
Nuclear Repulsion	650.30277311	Eh
Electronic Energy	-1432.46204970	Eh
One Electron Energy	-2366.67406994	Eh
Two Electron Energy	934.21202024	Eh
Potential Energy	-1559.39838901	Eh
Kinetic Energy	777.23911241	Eh
Virial Ratio	2.00633031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72234	4.94514	0.22280
y	9.43089	-8.15197	1.27892
z	5.42208	-3.69736	1.72472
μ [Debye]			5.48695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1592766	Eh
Dispersion correction	-0.0073516	Eh
Final Single Point Energy	-782.09859254	Eh
CPCM Dielectric	-0.15281091	Eh
Nuclear Repulsion	650.30277311	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF121_orca
B	0.037718	-0.979290	-0.539824
F	0.203494	-2.336336	-0.264090
F	0.216926	-0.225149	0.617697
F	1.068887	-0.609207	-1.479615
O	-1.267662	-0.680432	-1.082406
H	-2.115699	0.502681	-0.763560
H	3.714129	-1.938443	-0.825209
H	2.527848	-0.428682	1.956779
H	-1.533035	3.296890	1.378915
H	-5.281675	0.757031	0.924814
O	3.504682	-1.002107	-0.683291
H	2.585159	-0.853820	-1.035284
O	-2.710533	1.303797	-0.517529
H	-2.112293	2.021883	-0.101106
H	3.490043	-0.804762	0.398125
H	-3.386410	0.992328	0.184056
O	-1.189506	3.077543	0.504802
H	-0.351890	2.632306	0.680165
O	3.452957	-0.560780	1.707084
H	3.887461	0.284328	1.887918
O	-4.397231	0.517784	1.224546
H	-4.393020	-0.446273	1.218750
H	-1.450630	-1.092771	-1.932960

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	1.394663
B1	F4	1.443426
B1	F3	1.393090
B1	O5	1.444897
O5	H23	0.962779
H6	O13	1.027689
H7	O11	0.969914
H8	O19	0.967277
H9	O17	0.964468
H10	O21	0.964012
O11	H15	1.099373
O11	H12	0.995696
O13	H16	1.022763
O13	H14	1.023204
H15	O19	1.332020
O17	H18	0.964670
O19	H20	0.967317
O21	H22	0.964084

Solvation input


CPCM Dielectric	-0.15278988Eh
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	-782.15932448	Eh
Nuclear Repulsion	650.52111590	Eh
Electronic Energy	-1432.68044039	Eh
One Electron Energy	-2367.09375170	Eh
Two Electron Energy	934.41331131	Eh
Potential Energy	-1559.40232808	Eh
Kinetic Energy	777.24300359	Eh
Virial Ratio	2.00632533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72977	4.95357	0.22381
y	9.49161	-8.19058	1.30103
z	5.43044	-3.71339	1.71705
μ [Debye]			5.50522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15932448	Eh
Dispersion correction	-0.0073572	Eh
Final Single Point Energy	-782.09861044	Eh
CPCM Dielectric	-0.15278988	Eh
Nuclear Repulsion	650.5211159	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF121_orca
B	0.037718	-0.979290	-0.539824
F	0.203494	-2.336336	-0.264090
F	0.216926	-0.225149	0.617697
F	1.068887	-0.609207	-1.479615
O	-1.267662	-0.680432	-1.082406
H	-2.115699	0.502681	-0.763560
H	3.714129	-1.938443	-0.825209
H	2.527848	-0.428682	1.956779
H	-1.533035	3.296890	1.378915
H	-5.281675	0.757031	0.924814
O	3.504682	-1.002107	-0.683291
H	2.585159	-0.853820	-1.035284
O	-2.710533	1.303797	-0.517529
H	-2.112293	2.021883	-0.101106
H	3.490043	-0.804762	0.398125
H	-3.386410	0.992328	0.184056
O	-1.189506	3.077543	0.504802
H	-0.351890	2.632306	0.680165
O	3.452957	-0.560780	1.707084
H	3.887461	0.284328	1.887918
O	-4.397231	0.517784	1.224546
H	-4.393020	-0.446273	1.218750
H	-1.450630	-1.092771	-1.932960

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	1.394663
B1	F4	1.443426
B1	F3	1.393090
B1	O5	1.444897
O5	H23	0.962779
H6	O13	1.027689
H7	O11	0.969914
H8	O19	0.967277
H9	O17	0.964468
H10	O21	0.964012
O11	H15	1.099373
O11	H12	0.995696
O13	H16	1.022763
O13	H14	1.023204
H15	O19	1.332020
O17	H18	0.964670
O19	H20	0.967317
O21	H22	0.964084

Solvation input


CPCM Dielectric	-0.15279039Eh
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	-782.15931217	Eh
Nuclear Repulsion	650.52111590	Eh
Electronic Energy	-1432.68042807	Eh
One Electron Energy	-2367.09304786	Eh
Two Electron Energy	934.41261979	Eh
Potential Energy	-1559.40160094	Eh
Kinetic Energy	777.24228876	Eh
Virial Ratio	2.00632624

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72977	4.95355	0.22378
y	9.49161	-8.19072	1.30088
z	5.43044	-3.71368	1.71676
μ [Debye]			5.50441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15931217	Eh
Dispersion correction	-0.0073572	Eh
Final Single Point Energy	-782.09859812	Eh
CPCM Dielectric	-0.15279039	Eh
Nuclear Repulsion	650.5211159	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF121_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498199
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