/6H2O/6Agua-BF3/basicity/water CONF41

Title:	/6H2O/6Agua-BF3/basicity/water CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498268
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF41_orca
B	-0.141797	-0.726010	-0.055534
F	0.704371	-0.605454	-1.199928
F	0.600621	-1.286409	0.980668
F	-0.600363	0.535864	0.300909
O	-1.302169	-1.545633	-0.407736
H	-2.434415	-1.432394	0.354206
H	2.005202	0.434968	-1.090243
H	4.806707	-0.620238	0.391369
H	0.809127	2.764780	0.476280
H	-5.744170	-0.011084	-0.233494
O	2.739195	1.065700	-0.898944
H	2.298541	1.914937	-0.493818
O	-3.346476	-1.324769	0.911287
H	-3.967502	-0.659217	0.408979
H	3.342305	0.616439	-0.179985
H	-3.127262	-0.933006	1.770444
O	1.627500	3.094117	0.084375
H	1.338229	3.666053	-0.637361
O	4.169029	-0.050338	0.838943
H	3.586546	-0.656294	1.314481
O	-4.828373	0.276240	-0.328376
H	-4.640592	0.182271	-1.269461
H	-1.087331	-2.478419	-0.528433

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	1.392460
B1	F4	1.389122
B1	O5	1.463657
B1	F2	1.428346
O5	H23	0.964786
H6	O13	1.074140
H7	O11	0.986491
H8	O19	0.965268
H9	O17	0.965291
H10	O21	0.964490
O11	H15	1.040423
O11	H12	1.038993
O13	H16	0.969373
O13	H14	1.039686
O17	H18	0.965242
O19	H20	0.965715
O21	H22	0.964227

Solvation input


CPCM Dielectric	-0.14473064Eh
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	-782.16162228	Eh
Nuclear Repulsion	649.10326031	Eh
Electronic Energy	-1431.26488259	Eh
One Electron Energy	-2364.27917301	Eh
Two Electron Energy	933.01429041	Eh
Potential Energy	-1559.41509865	Eh
Kinetic Energy	777.25347637	Eh
Virial Ratio	2.00631473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.90130	0.78899	-2.11231
y	4.76822	-4.78565	-0.01743
z	0.01572	-0.24912	-0.23341
μ [Debye]			5.40193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16162228	Eh
Dispersion correction	-0.00734518	Eh
Final Single Point Energy	-782.10050222	Eh
CPCM Dielectric	-0.14473064	Eh
Nuclear Repulsion	649.10326031	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF41_orca
B	-0.143484	-0.729532	-0.055103
F	0.707984	-0.612691	-1.196452
F	0.594012	-1.285993	0.987133
F	-0.602789	0.534093	0.295247
O	-1.302040	-1.550206	-0.409335
H	-2.434858	-1.433610	0.351772
H	2.005899	0.433682	-1.088272
H	4.807457	-0.617179	0.391144
H	0.809250	2.766895	0.477806
H	-5.744827	-0.011390	-0.231639
O	2.739569	1.065982	-0.899091
H	2.298853	1.915833	-0.495537
O	-3.347661	-1.324213	0.908342
H	-3.965720	-0.654705	0.409103
H	3.343812	0.618659	-0.181045
H	-3.127606	-0.937070	1.769241
O	1.628052	3.093908	0.084698
H	1.339978	3.667091	-0.636493
O	4.169085	-0.047281	0.837361
H	3.587747	-0.653890	1.312863
O	-4.829510	0.278977	-0.325773
H	-4.640230	0.187697	-1.267687
H	-1.086048	-2.482953	-0.529655

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	1.392769
B1	F4	1.389408
B1	O5	1.463297
B1	F2	1.428750
O5	H23	0.964959
H6	O13	1.074685
H7	O11	0.986846
H8	O19	0.965097
H9	O17	0.965354
H10	O21	0.964873
O11	H15	1.039614
O11	H12	1.038910
O13	H16	0.969253
O13	H14	1.038979
O17	H18	0.965216
O19	H20	0.965417
O21	H22	0.965070

Solvation input


CPCM Dielectric	-0.14472606Eh
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	-782.16150478	Eh
Nuclear Repulsion	648.99505329	Eh
Electronic Energy	-1431.15655806	Eh
One Electron Energy	-2364.06911995	Eh
Two Electron Energy	932.91256189	Eh
Potential Energy	-1559.41297864	Eh
Kinetic Energy	777.25147386	Eh
Virial Ratio	2.00631717

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88068	0.78089	-2.09979
y	4.79648	-4.80515	-0.00868
z	0.00856	-0.24218	-0.23362
μ [Debye]			5.37021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16150478	Eh
Dispersion correction	-0.00734209	Eh
Final Single Point Energy	-782.10041377	Eh
CPCM Dielectric	-0.14472606	Eh
Nuclear Repulsion	648.99505329	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF41_orca
B	-0.145146	-0.735050	-0.054023
F	0.707828	-0.617509	-1.194686
F	0.591993	-1.290202	0.989719
F	-0.604734	0.529076	0.295392
O	-1.302270	-1.556413	-0.409128
H	-2.435925	-1.438087	0.350072
H	2.006859	0.432468	-1.085811
H	4.808633	-0.613292	0.391722
H	0.809317	2.769533	0.477718
H	-5.744556	-0.000096	-0.227367
O	2.739519	1.066936	-0.898315
H	2.298727	1.916208	-0.493871
O	-3.348667	-1.325736	0.907291
H	-3.971679	-0.663349	0.405691
H	3.346036	0.620721	-0.182463
H	-3.128188	-0.932648	1.765118
O	1.628273	3.095196	0.083842
H	1.341328	3.667377	-0.638511
O	4.170483	-0.042030	0.836252
H	3.589973	-0.648333	1.312746
O	-4.826686	0.282855	-0.322685
H	-4.639257	0.192879	-1.265723
H	-1.084923	-2.488402	-0.534361

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	1.393185
B1	F4	1.389722
B1	O5	1.462762
B1	F2	1.429158
O5	H23	0.965156
H6	O13	1.075274
H7	O11	0.987165
H8	O19	0.964978
H9	O17	0.965341
H10	O21	0.965211
O11	H15	1.038949
O11	H12	1.038814
O13	H16	0.969018
O13	H14	1.038510
O17	H18	0.965154
O19	H20	0.965216
O21	H22	0.965684

Solvation input


CPCM Dielectric	-0.14478220Eh
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	-782.16148724	Eh
Nuclear Repulsion	648.83488681	Eh
Electronic Energy	-1430.99637405	Eh
One Electron Energy	-2363.76319893	Eh
Two Electron Energy	932.76682488	Eh
Potential Energy	-1559.41243060	Eh
Kinetic Energy	777.25094336	Eh
Virial Ratio	2.00631784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.87095	0.76985	-2.10109
y	4.84112	-4.83631	0.00481
z	-0.00794	-0.23729	-0.24523
μ [Debye]			5.37683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16148724	Eh
Dispersion correction	-0.0073373	Eh
Final Single Point Energy	-782.10044514	Eh
CPCM Dielectric	-0.1447822	Eh
Nuclear Repulsion	648.83488681	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF41_orca
B	-0.145459	-0.738183	-0.053306
F	0.707366	-0.620623	-1.194065
F	0.592423	-1.292802	0.990337
F	-0.605340	0.525997	0.295642
O	-1.302343	-1.559876	-0.407857
H	-2.437380	-1.441486	0.348442
H	2.007075	0.431754	-1.085223
H	4.809998	-0.610540	0.391376
H	0.809844	2.769825	0.476446
H	-5.744470	-0.000319	-0.226400
O	2.738976	1.066864	-0.897929
H	2.297602	1.916755	-0.495339
O	-3.350621	-1.325143	0.904133
H	-3.967674	-0.654423	0.406012
H	3.344818	0.622157	-0.180183
H	-3.128880	-0.939057	1.764876
O	1.628547	3.096066	0.082679
H	1.341474	3.668649	-0.639274
O	4.172162	-0.039503	0.836838
H	3.592137	-0.646377	1.313443
O	-4.828291	0.287328	-0.322152
H	-4.640201	0.196526	-1.264661
H	-1.084822	-2.491480	-0.535226

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	1.393292
B1	F4	1.389750
B1	O5	1.462623
B1	F2	1.429147
O5	H23	0.965103
H6	O13	1.075331
H7	O11	0.986977
H8	O19	0.965067
H9	O17	0.965277
H10	O21	0.965035
O11	H15	1.039215
O11	H12	1.038848
O13	H16	0.969077
O13	H14	1.038626
O17	H18	0.965131
O19	H20	0.965338
O21	H22	0.965374

Solvation input


CPCM Dielectric	-0.14487598Eh
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	-782.16148076	Eh
Nuclear Repulsion	648.70433116	Eh
Electronic Energy	-1430.86581192	Eh
One Electron Energy	-2363.50149868	Eh
Two Electron Energy	932.63568676	Eh
Potential Energy	-1559.41238419	Eh
Kinetic Energy	777.25090342	Eh
Virial Ratio	2.00631788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86481	0.77157	-2.09323
y	4.86398	-4.85672	0.00726
z	-0.01104	-0.23266	-0.24370
μ [Debye]			5.35655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16148076	Eh
Dispersion correction	-0.00733416	Eh
Final Single Point Energy	-782.10046879	Eh
CPCM Dielectric	-0.14487598	Eh
Nuclear Repulsion	648.70433116	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF41_orca
B	-0.145985	-0.743184	-0.053614
F	0.712932	-0.632838	-1.190371
F	0.585845	-1.292798	0.997129
F	-0.606953	0.523189	0.286042
O	-1.302089	-1.565368	-0.409160
H	-2.436750	-1.441589	0.345528
H	2.005986	0.431629	-1.084448
H	4.814351	-0.605062	0.392359
H	0.809593	2.772248	0.476949
H	-5.745157	0.005111	-0.224827
O	2.737106	1.067185	-0.898774
H	2.295787	1.916927	-0.495527
O	-3.350849	-1.328170	0.900074
H	-3.967710	-0.654710	0.404900
H	3.345433	0.623150	-0.181624
H	-3.130120	-0.945479	1.762729
O	1.628619	3.096796	0.082486
H	1.342198	3.670771	-0.638655
O	4.174319	-0.035263	0.836620
H	3.595101	-0.643212	1.313297
O	-4.828762	0.291985	-0.318077
H	-4.640766	0.208071	-1.260800
H	-1.085179	-2.497282	-0.533632

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	1.393453
B1	F4	1.389805
B1	O5	1.462524
B1	F2	1.429032
O5	H23	0.964887
H6	O13	1.075157
H7	O11	0.986379
H8	O19	0.965236
H9	O17	0.965265
H10	O21	0.964765
O11	H15	1.039968
O11	H12	1.038957
O13	H16	0.969199
O13	H14	1.038876
O17	H18	0.965157
O19	H20	0.965565
O21	H22	0.964941

Solvation input


CPCM Dielectric	-0.14493189Eh
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	-782.16144904	Eh
Nuclear Repulsion	648.54143067	Eh
Electronic Energy	-1430.70287971	Eh
One Electron Energy	-2363.18484402	Eh
Two Electron Energy	932.48196430	Eh
Potential Energy	-1559.41197035	Eh
Kinetic Energy	777.25052131	Eh
Virial Ratio	2.00631833

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85628	0.77125	-2.08503
y	4.91386	-4.88468	0.02918
z	-0.00859	-0.23114	-0.23973
μ [Debye]			5.33515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16144904	Eh
Dispersion correction	-0.00732924	Eh
Final Single Point Energy	-782.10047003	Eh
CPCM Dielectric	-0.14493189	Eh
Nuclear Repulsion	648.54143067	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF41_orca
B	-0.145985	-0.743184	-0.053614
F	0.712932	-0.632838	-1.190371
F	0.585845	-1.292798	0.997129
F	-0.606953	0.523189	0.286042
O	-1.302089	-1.565368	-0.409160
H	-2.436750	-1.441589	0.345528
H	2.005986	0.431629	-1.084448
H	4.814351	-0.605062	0.392359
H	0.809593	2.772248	0.476949
H	-5.745157	0.005111	-0.224827
O	2.737106	1.067185	-0.898774
H	2.295787	1.916927	-0.495527
O	-3.350849	-1.328170	0.900074
H	-3.967710	-0.654710	0.404900
H	3.345433	0.623150	-0.181624
H	-3.130120	-0.945479	1.762729
O	1.628619	3.096796	0.082486
H	1.342198	3.670771	-0.638655
O	4.174319	-0.035263	0.836620
H	3.595101	-0.643212	1.313297
O	-4.828762	0.291985	-0.318077
H	-4.640766	0.208071	-1.260800
H	-1.085179	-2.497282	-0.533632

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	1.393453
B1	F4	1.389805
B1	O5	1.462524
B1	F2	1.429032
O5	H23	0.964887
H6	O13	1.075157
H7	O11	0.986379
H8	O19	0.965236
H9	O17	0.965265
H10	O21	0.964765
O11	H15	1.039968
O11	H12	1.038957
O13	H16	0.969199
O13	H14	1.038876
O17	H18	0.965157
O19	H20	0.965565
O21	H22	0.964941

Solvation input


CPCM Dielectric	-0.14493216Eh
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	-782.16145461	Eh
Nuclear Repulsion	648.54143067	Eh
Electronic Energy	-1430.70288529	Eh
One Electron Energy	-2363.18503392	Eh
Two Electron Energy	932.48214863	Eh
Potential Energy	-1559.41231394	Eh
Kinetic Energy	777.25085933	Eh
Virial Ratio	2.00631790

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85628	0.77140	-2.08487
y	4.91386	-4.88464	0.02922
z	-0.00859	-0.23123	-0.23982
μ [Debye]			5.33479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16145461	Eh
Dispersion correction	-0.00732924	Eh
Final Single Point Energy	-782.1004756	Eh
CPCM Dielectric	-0.14493216	Eh
Nuclear Repulsion	648.54143067	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances