/6H2O/6Agua-BF3/basicity/water CONF99

Title:	/6H2O/6Agua-BF3/basicity/water CONF99_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498411
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 CONF99_orca
B	0.406789	-0.570337	-1.160368
F	0.008399	-1.267789	-0.016908
F	1.264225	0.510967	-0.741633
F	1.163443	-1.394250	-1.989571
O	-0.774757	-0.056070	-1.816535
H	-1.917171	0.590472	-1.065003
H	3.987711	-0.171958	0.394810
H	1.486510	-2.292275	1.483502
H	-2.916974	3.780927	0.435840
H	-1.707038	-0.507150	1.793532
O	3.158838	-0.081681	0.892223
H	2.453528	0.205547	0.246097
O	-2.718522	0.965227	-0.545600
H	-2.651875	1.987019	-0.496254
H	2.869345	-1.060788	1.272904
H	-2.671625	0.582887	0.401887
O	-2.585473	3.505548	-0.427065
H	-3.225257	3.860041	-1.056841
O	2.418183	-2.244759	1.744889
H	2.849203	-2.960138	1.256338
O	-2.547300	-0.032571	1.796949
H	-3.214659	-0.725040	1.872380
H	-0.582338	0.440218	-2.620207

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	1.442135
B1	F4	1.392457
B1	F2	1.397374
B1	O5	1.446056
O5	H23	0.963958
H6	O13	1.025858
H7	O11	0.970876
H8	O19	0.968811
H9	O17	0.964537
H10	O21	0.965027
O11	H15	1.089667
O11	H12	0.998720
O13	H14	1.025152
O13	H16	1.022798
O17	H18	0.965198
O19	H20	0.967588
O21	H22	0.964661

Solvation input


CPCM Dielectric	-0.15328044Eh
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	-782.16201260	Eh
Nuclear Repulsion	658.93466719	Eh
Electronic Energy	-1441.09667979	Eh
One Electron Energy	-2383.60531559	Eh
Two Electron Energy	942.50863581	Eh
Potential Energy	-1559.38145299	Eh
Kinetic Energy	777.21944040	Eh
Virial Ratio	2.00635930

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.35888	6.99745	-0.36143
y	6.46731	-5.50825	0.95905
z	8.83011	-6.90432	1.92579
μ [Debye]			5.54501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1620126	Eh
Dispersion correction	-0.00754288	Eh
Final Single Point Energy	-782.09932921	Eh
CPCM Dielectric	-0.15328044	Eh
Nuclear Repulsion	658.93466719	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF99_orca
B	0.406824	-0.572167	-1.159667
F	0.009245	-1.269426	-0.015362
F	1.264899	0.509146	-0.742001
F	1.162525	-1.396560	-1.989174
O	-0.775255	-0.058771	-1.815279
H	-1.916297	0.590585	-1.064024
H	3.986737	-0.169038	0.396363
H	1.486257	-2.291117	1.477033
H	-2.915222	3.781057	0.436731
H	-1.708463	-0.509955	1.789404
O	3.157212	-0.080238	0.891838
H	2.453827	0.206321	0.244634
O	-2.716707	0.966301	-0.544270
H	-2.649411	1.987359	-0.493952
H	2.866242	-1.060629	1.267796
H	-2.671007	0.582543	0.402469
O	-2.584464	3.506198	-0.426621
H	-3.223359	3.863029	-1.055139
O	2.415314	-2.241107	1.744679
H	2.850924	-2.956924	1.262185
O	-2.547704	-0.034172	1.795854
H	-3.216019	-0.725751	1.870798
H	-0.582922	0.437361	-2.618929

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	1.442212
B1	F4	1.392404
B1	F2	1.397739
B1	O5	1.445930
O5	H23	0.963842
H6	O13	1.025652
H7	O11	0.970305
H8	O19	0.968133
H9	O17	0.964534
H10	O21	0.964747
O11	H15	1.089575
O11	H12	0.997867
O13	H14	1.024510
O13	H16	1.022582
O17	H18	0.964650
O19	H20	0.966928
O21	H22	0.964647

Solvation input


CPCM Dielectric	-0.15324081Eh
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	-782.16211277	Eh
Nuclear Repulsion	659.10966514	Eh
Electronic Energy	-1441.27177791	Eh
One Electron Energy	-2383.94168740	Eh
Two Electron Energy	942.66990949	Eh
Potential Energy	-1559.39493176	Eh
Kinetic Energy	777.23281899	Eh
Virial Ratio	2.00634211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.35634	6.99875	-0.35759
y	6.48299	-5.52137	0.96162
z	8.82201	-6.90248	1.91952
μ [Debye]			5.53223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16211277	Eh
Dispersion correction	-0.00754701	Eh
Final Single Point Energy	-782.09938477	Eh
CPCM Dielectric	-0.15324081	Eh
Nuclear Repulsion	659.10966514	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF99_orca
B	0.405954	-0.578012	-1.158698
F	0.009296	-1.274593	-0.012713
F	1.264519	0.503530	-0.742705
F	1.160609	-1.403241	-1.988076
O	-0.776843	-0.065999	-1.813386
H	-1.913802	0.590154	-1.061534
H	3.984648	-0.167517	0.395352
H	1.484217	-2.285378	1.465368
H	-2.911508	3.782071	0.439861
H	-1.711542	-0.516392	1.782676
O	3.156297	-0.074449	0.890637
H	2.452896	0.205922	0.242183
O	-2.712378	0.968768	-0.541758
H	-2.644230	1.988776	-0.492435
H	2.863216	-1.051576	1.274804
H	-2.668504	0.584215	0.404632
O	-2.580902	3.508670	-0.423986
H	-3.218059	3.869312	-1.051178
O	2.410182	-2.233767	1.741250
H	2.852244	-2.947849	1.263456
O	-2.549620	-0.039131	1.792994
H	-3.219255	-0.729690	1.865385
H	-0.584274	0.430228	-2.616767

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	1.442192
B1	F4	1.392255
B1	F2	1.398515
B1	O5	1.445608
O5	H23	0.963714
H6	O13	1.025300
H7	O11	0.969605
H8	O19	0.967567
H9	O17	0.964510
H10	O21	0.964499
O11	H15	1.090072
O11	H12	0.996932
O13	H14	1.023471
O13	H16	1.022477
O17	H18	0.964055
O19	H20	0.966240
O21	H22	0.964636

Solvation input


CPCM Dielectric	-0.15305673Eh
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	-782.16220714	Eh
Nuclear Repulsion	659.38615347	Eh
Electronic Energy	-1441.54836061	Eh
One Electron Energy	-2384.46922019	Eh
Two Electron Energy	942.92085958	Eh
Potential Energy	-1559.40520960	Eh
Kinetic Energy	777.24300246	Eh
Virial Ratio	2.00632904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.34551	6.99307	-0.35244
y	6.53405	-5.55932	0.97473
z	8.81226	-6.89851	1.91375
μ [Debye]			5.53199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16220714	Eh
Dispersion correction	-0.00755438	Eh
Final Single Point Energy	-782.09937637	Eh
CPCM Dielectric	-0.15305673	Eh
Nuclear Repulsion	659.38615347	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF99_orca
B	0.405262	-0.580612	-1.158844
F	0.008572	-1.276404	-0.012133
F	1.263397	0.501565	-0.743774
F	1.160061	-1.406351	-1.987451
O	-0.777679	-0.069186	-1.813455
H	-1.912565	0.590257	-1.060875
H	3.984428	-0.163169	0.395686
H	1.483164	-2.282703	1.464747
H	-2.908870	3.783684	0.441800
H	-1.712463	-0.519716	1.780931
O	3.155415	-0.072070	0.890634
H	2.451829	0.208593	0.241985
O	-2.710824	0.969938	-0.541470
H	-2.641973	1.989771	-0.491356
H	2.862492	-1.050957	1.271318
H	-2.669014	0.583661	0.404617
O	-2.577968	3.510474	-0.421983
H	-3.215147	3.871166	-1.049431
O	2.409153	-2.230773	1.741347
H	2.851763	-2.946020	1.265454
O	-2.550379	-0.041910	1.791339
H	-3.220503	-0.732070	1.863242
H	-0.584992	0.426880	-2.616966

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	1.442146
B1	F4	1.392177
B1	F2	1.398726
B1	O5	1.445483
O5	H23	0.963763
H6	O13	1.025259
H7	O11	0.969812
H8	O19	0.967812
H9	O17	0.964500
H10	O21	0.964630
O11	H15	1.090387
O11	H12	0.997272
O13	H14	1.023382
O13	H16	1.022760
O17	H18	0.964255
O19	H20	0.966414
O21	H22	0.964654

Solvation input


CPCM Dielectric	-0.15303464Eh
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	-782.16223171	Eh
Nuclear Repulsion	659.42763166	Eh
Electronic Energy	-1441.58986336	Eh
One Electron Energy	-2384.55000743	Eh
Two Electron Energy	942.96014406	Eh
Potential Energy	-1559.39968917	Eh
Kinetic Energy	777.23745747	Eh
Virial Ratio	2.00633625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33905	6.98711	-0.35194
y	6.55471	-5.57566	0.97905
z	8.81110	-6.89897	1.91213
μ [Debye]			5.53310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16223171	Eh
Dispersion correction	-0.00755512	Eh
Final Single Point Energy	-782.0993793	Eh
CPCM Dielectric	-0.15303464	Eh
Nuclear Repulsion	659.42763166	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF99_orca
B	0.405262	-0.580612	-1.158844
F	0.008572	-1.276404	-0.012133
F	1.263397	0.501565	-0.743774
F	1.160061	-1.406351	-1.987451
O	-0.777679	-0.069186	-1.813455
H	-1.912565	0.590257	-1.060875
H	3.984428	-0.163169	0.395686
H	1.483164	-2.282703	1.464747
H	-2.908870	3.783684	0.441800
H	-1.712463	-0.519716	1.780931
O	3.155415	-0.072070	0.890634
H	2.451829	0.208593	0.241985
O	-2.710824	0.969938	-0.541470
H	-2.641973	1.989771	-0.491356
H	2.862492	-1.050957	1.271318
H	-2.669014	0.583661	0.404617
O	-2.577968	3.510474	-0.421983
H	-3.215147	3.871166	-1.049431
O	2.409153	-2.230773	1.741347
H	2.851763	-2.946020	1.265454
O	-2.550379	-0.041910	1.791339
H	-3.220503	-0.732070	1.863242
H	-0.584992	0.426880	-2.616966

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	1.442146
B1	F4	1.392177
B1	F2	1.398726
B1	O5	1.445483
O5	H23	0.963763
H6	O13	1.025259
H7	O11	0.969812
H8	O19	0.967812
H9	O17	0.964500
H10	O21	0.964630
O11	H15	1.090387
O11	H12	0.997272
O13	H14	1.023382
O13	H16	1.022760
O17	H18	0.964255
O19	H20	0.966414
O21	H22	0.964654

Solvation input


CPCM Dielectric	-0.15303463Eh
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	-782.16224787	Eh
Nuclear Repulsion	659.42763166	Eh
Electronic Energy	-1441.58987953	Eh
One Electron Energy	-2384.55101393	Eh
Two Electron Energy	942.96113441	Eh
Potential Energy	-1559.40077741	Eh
Kinetic Energy	777.23852954	Eh
Virial Ratio	2.00633489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33905	6.98706	-0.35199
y	6.55471	-5.57579	0.97892
z	8.81110	-6.89897	1.91213
μ [Debye]			5.53296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16224787	Eh
Dispersion correction	-0.00755512	Eh
Final Single Point Energy	-782.09939547	Eh
CPCM Dielectric	-0.15303463	Eh
Nuclear Repulsion	659.42763166	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