/6H2O/6Agua-BF3/basicity/water CONF57

Title:	/6H2O/6Agua-BF3/basicity/water CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498300
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 CONF57_orca
B	0.179923	-0.971697	0.700789
F	-1.067026	-1.503674	1.031032
F	0.486262	0.098909	1.541894
F	1.158377	-1.961976	0.821656
O	0.149761	-0.428852	-0.689277
H	-1.086185	0.628054	-0.870956
H	1.409077	0.236537	-1.145630
H	3.598132	-1.354690	0.165722
H	-0.818903	2.085243	1.701882
H	-4.539253	0.178131	-0.028425
O	2.306082	0.649317	-1.450077
H	2.363165	1.544816	-1.082102
O	-1.874351	1.251566	-0.860219
H	-1.779446	1.805713	0.005296
H	3.081434	0.065630	-1.028330
H	-2.713785	0.658648	-0.757192
O	-1.571063	2.537496	1.299774
H	-2.315761	2.325628	1.876135
O	4.069831	-0.759486	-0.431849
H	4.452363	-1.336677	-1.105470
O	-3.885549	-0.255341	-0.591449
H	-3.563302	-0.996620	-0.063483
H	-0.032870	-1.118524	-1.342801

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	1.492606
B1	F4	1.397367
B1	F3	1.395528
B1	F2	1.395329
O5	H23	0.967520
H6	O13	1.005031
H7	O11	1.033292
H8	O19	0.966364
H9	O17	0.965385
H10	O21	0.965517
O11	H12	0.969836
O11	H15	1.058174
O13	H16	1.032868
O13	H14	1.032086
O17	H18	0.965223
O19	H20	0.966046
O21	H22	0.965446

Solvation input


CPCM Dielectric	-0.16429338Eh
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	-782.16711383	Eh
Nuclear Repulsion	676.52202940	Eh
Electronic Energy	-1458.68914322	Eh
One Electron Energy	-2417.15161655	Eh
Two Electron Energy	958.46247333	Eh
Potential Energy	-1559.37614497	Eh
Kinetic Energy	777.20903114	Eh
Virial Ratio	2.00637934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.41290	2.29615	-0.11675
y	9.40613	-8.03218	1.37395
z	-8.38969	6.74940	-1.64029
μ [Debye]			5.44676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16711383	Eh
Dispersion correction	-0.00836494	Eh
Final Single Point Energy	-782.10444612	Eh
CPCM Dielectric	-0.16429338	Eh
Nuclear Repulsion	676.5220294	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF57_orca
B	0.179282	-0.972021	0.700981
F	-1.068319	-1.501775	1.031001
F	0.487225	0.098824	1.540791
F	1.156136	-1.963152	0.823442
O	0.149979	-0.430920	-0.689464
H	-1.085443	0.626690	-0.870468
H	1.409140	0.236339	-1.142397
H	3.603762	-1.353481	0.167820
H	-0.818893	2.084130	1.701344
H	-4.536016	0.180682	-0.025090
O	2.305109	0.650278	-1.448753
H	2.362170	1.545204	-1.079504
O	-1.873339	1.251148	-0.860781
H	-1.780956	1.804055	0.005738
H	3.081596	0.066359	-1.029471
H	-2.713516	0.658374	-0.761668
O	-1.570718	2.537477	1.299442
H	-2.315193	2.326840	1.876056
O	4.070724	-0.758486	-0.433535
H	4.449338	-1.335725	-1.108763
O	-3.886777	-0.253762	-0.591045
H	-3.566224	-0.997898	-0.066109
H	-0.032152	-1.121030	-1.342645

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	1.492309
B1	F4	1.396990
B1	F3	1.395284
B1	F2	1.395013
O5	H23	0.967507
H6	O13	1.005396
H7	O11	1.033421
H8	O19	0.966282
H9	O17	0.965551
H10	O21	0.964654
O11	H12	0.969790
O11	H15	1.058154
O13	H16	1.033006
O13	H14	1.032035
O17	H18	0.964932
O19	H20	0.965653
O21	H22	0.965428

Solvation input


CPCM Dielectric	-0.16426681Eh
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	-782.16713263	Eh
Nuclear Repulsion	676.54835126	Eh
Electronic Energy	-1458.71548390	Eh
One Electron Energy	-2417.20473776	Eh
Two Electron Energy	958.48925386	Eh
Potential Energy	-1559.38092022	Eh
Kinetic Energy	777.21378759	Eh
Virial Ratio	2.00637321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40487	2.29253	-0.11234
y	9.40336	-8.03406	1.36930
z	-8.39017	6.75145	-1.63872
μ [Debye]			5.43552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16713263	Eh
Dispersion correction	-0.00836432	Eh
Final Single Point Energy	-782.104471	Eh
CPCM Dielectric	-0.16426681	Eh
Nuclear Repulsion	676.54835126	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF57_orca
B	0.179121	-0.972527	0.701282
F	-1.068301	-1.502617	1.031065
F	0.486828	0.098239	1.541169
F	1.156156	-1.963266	0.823671
O	0.149843	-0.431520	-0.689140
H	-1.085783	0.625279	-0.871261
H	1.408611	0.235386	-1.143394
H	3.604099	-1.355325	0.165872
H	-0.818523	2.084748	1.700998
H	-4.538059	0.180724	-0.028428
O	2.304813	0.650547	-1.447869
H	2.360150	1.545390	-1.078168
O	-1.873080	1.250664	-0.861119
H	-1.777058	1.806879	0.002856
H	3.081194	0.067422	-1.027426
H	-2.713360	0.659202	-0.756511
O	-1.570630	2.537707	1.299105
H	-2.315263	2.325359	1.874811
O	4.070874	-0.758314	-0.433451
H	4.450503	-1.333314	-1.109980
O	-3.886436	-0.254040	-0.591191
H	-3.566987	-0.996709	-0.063647
H	-0.031796	-1.121759	-1.342319

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	1.492253
B1	F4	1.396832
B1	F3	1.395218
B1	F2	1.394924
O5	H23	0.967505
H6	O13	1.005508
H7	O11	1.033558
H8	O19	0.966172
H9	O17	0.965585
H10	O21	0.964538
O11	H12	0.969786
O11	H15	1.058099
O13	H16	1.032880
O13	H14	1.032012
O17	H18	0.964887
O19	H20	0.965627
O21	H22	0.965354

Solvation input


CPCM Dielectric	-0.16431177Eh
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	-782.16708133	Eh
Nuclear Repulsion	676.55727871	Eh
Electronic Energy	-1458.72436005	Eh
One Electron Energy	-2417.22116607	Eh
Two Electron Energy	958.49680603	Eh
Potential Energy	-1559.38125903	Eh
Kinetic Energy	777.21417770	Eh
Virial Ratio	2.00637264

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40420	2.29125	-0.11295
y	9.40986	-8.03630	1.37356
z	-8.39346	6.75252	-1.64094
μ [Debye]			5.44686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16708133	Eh
Dispersion correction	-0.0083643	Eh
Final Single Point Energy	-782.10442248	Eh
CPCM Dielectric	-0.16431177	Eh
Nuclear Repulsion	676.55727871	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF57_orca
B	0.179017	-0.973237	0.701759
F	-1.068342	-1.503726	1.031591
F	0.486420	0.097345	1.542144
F	1.156378	-1.963866	0.823456
O	0.149582	-0.431408	-0.688465
H	-1.085163	0.625713	-0.871122
H	1.407892	0.235390	-1.143562
H	3.603951	-1.353769	0.165515
H	-0.817954	2.084711	1.700350
H	-4.537635	0.181824	-0.027097
O	2.304218	0.650737	-1.447455
H	2.359685	1.545337	-1.077109
O	-1.872861	1.250413	-0.861309
H	-1.779447	1.804266	0.004324
H	3.080609	0.067244	-1.027591
H	-2.712991	0.658212	-0.760107
O	-1.569808	2.537789	1.298356
H	-2.314332	2.327238	1.875134
O	4.071382	-0.757639	-0.434228
H	4.451418	-1.333732	-1.109890
O	-3.887012	-0.253426	-0.591455
H	-3.566245	-0.995854	-0.064340
H	-0.031845	-1.121406	-1.341970

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	1.492370
B1	F4	1.396922
B1	F3	1.395310
B1	F2	1.395031
O5	H23	0.967513
H6	O13	1.005393
H7	O11	1.033569
H8	O19	0.966206
H9	O17	0.965486
H10	O21	0.965014
O11	H12	0.969815
O11	H15	1.058080
O13	H16	1.032842
O13	H14	1.031891
O17	H18	0.965050
O19	H20	0.965831
O21	H22	0.965371

Solvation input


CPCM Dielectric	-0.16435708Eh
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	-782.16707547	Eh
Nuclear Repulsion	676.52306900	Eh
Electronic Energy	-1458.69014447	Eh
One Electron Energy	-2417.15134506	Eh
Two Electron Energy	958.46120059	Eh
Potential Energy	-1559.37920890	Eh
Kinetic Energy	777.21213343	Eh
Virial Ratio	2.00637528

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40354	2.29041	-0.11314
y	9.41621	-8.04206	1.37415
z	-8.39655	6.75593	-1.64063
μ [Debye]			5.44725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16707547	Eh
Dispersion correction	-0.00836415	Eh
Final Single Point Energy	-782.10442374	Eh
CPCM Dielectric	-0.16435708	Eh
Nuclear Repulsion	676.523069	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF57_orca
B	0.179017	-0.973237	0.701759
F	-1.068342	-1.503726	1.031591
F	0.486420	0.097345	1.542144
F	1.156378	-1.963866	0.823456
O	0.149582	-0.431408	-0.688465
H	-1.085163	0.625713	-0.871122
H	1.407892	0.235390	-1.143562
H	3.603951	-1.353769	0.165515
H	-0.817954	2.084711	1.700350
H	-4.537635	0.181824	-0.027097
O	2.304218	0.650737	-1.447455
H	2.359685	1.545337	-1.077109
O	-1.872861	1.250413	-0.861309
H	-1.779447	1.804266	0.004324
H	3.080609	0.067244	-1.027591
H	-2.712991	0.658212	-0.760107
O	-1.569808	2.537789	1.298356
H	-2.314332	2.327238	1.875134
O	4.071382	-0.757639	-0.434228
H	4.451418	-1.333732	-1.109890
O	-3.887012	-0.253426	-0.591455
H	-3.566245	-0.995854	-0.064340
H	-0.031845	-1.121406	-1.341970

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	1.492370
B1	F4	1.396922
B1	F3	1.395310
B1	F2	1.395031
O5	H23	0.967513
H6	O13	1.005393
H7	O11	1.033569
H8	O19	0.966206
H9	O17	0.965486
H10	O21	0.965014
O11	H12	0.969815
O11	H15	1.058080
O13	H16	1.032842
O13	H14	1.031891
O17	H18	0.965050
O19	H20	0.965831
O21	H22	0.965371

Solvation input


CPCM Dielectric	-0.16435501Eh
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	-782.16710682	Eh
Nuclear Repulsion	676.52306900	Eh
Electronic Energy	-1458.69017583	Eh
One Electron Energy	-2417.15153845	Eh
Two Electron Energy	958.46136262	Eh
Potential Energy	-1559.37965611	Eh
Kinetic Energy	777.21254929	Eh
Virial Ratio	2.00637478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40354	2.29048	-0.11306
y	9.41621	-8.04206	1.37415
z	-8.39655	6.75594	-1.64061
μ [Debye]			5.44720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16710682	Eh
Dispersion correction	-0.00836415	Eh
Final Single Point Energy	-782.10445509	Eh
CPCM Dielectric	-0.16435501	Eh
Nuclear Repulsion	676.523069	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