/6H2O/6Agua-BF3/basicity/water CONF46

Title:	/6H2O/6Agua-BF3/basicity/water CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498278
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 CONF46_orca
B	0.937043	0.884933	0.377780
F	0.205172	0.588235	-0.809555
F	0.569228	2.140486	0.844202
F	0.641932	-0.082472	1.338809
O	2.350233	0.860860	-0.011753
H	-1.435040	0.563108	-0.761828
H	2.846165	-0.249746	-0.657025
H	0.809389	-2.602911	-2.094981
H	-3.004678	3.301894	0.044886
H	-1.691931	-1.733278	1.159820
O	3.195371	-1.111054	-1.198686
H	3.924237	-1.511119	-0.702889
O	-2.405169	0.494913	-0.577314
H	-2.658881	1.352369	-0.047889
H	2.419716	-1.801672	-1.232388
H	-2.516590	-0.328766	0.046871
O	-2.955314	2.589375	0.693228
H	-2.177215	2.788544	1.226945
O	1.275738	-2.731669	-1.259980
H	0.655138	-2.446793	-0.577313
O	-2.598764	-1.519849	0.904911
H	-3.046865	-1.283307	1.725765
H	2.942752	1.089165	0.716038

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	1.388975
B1	F4	1.395184
B1	O5	1.466091
B1	F2	1.425984
O5	H23	0.965858
H6	O13	0.989872
H7	O11	1.075729
H8	O19	0.965032
H9	O17	0.964607
H10	O21	0.965855
O11	H15	1.039100
O11	H12	0.968046
O13	H16	1.039456
O13	H14	1.039178
O17	H18	0.964344
O19	H20	0.965574
O21	H22	0.964649

Solvation input


CPCM Dielectric	-0.15772133Eh
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	-782.16236323	Eh
Nuclear Repulsion	672.90760940	Eh
Electronic Energy	-1455.06997263	Eh
One Electron Energy	-2410.34698148	Eh
Two Electron Energy	955.27700884	Eh
Potential Energy	-1559.40110335	Eh
Kinetic Energy	777.23874012	Eh
Virial Ratio	2.00633476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57506	5.33480	-0.24026
y	-7.52264	5.91811	-1.60453
z	-2.95016	3.21370	0.26354
μ [Debye]			4.17791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16236323	Eh
Dispersion correction	-0.00792696	Eh
Final Single Point Energy	-782.10152052	Eh
CPCM Dielectric	-0.15772133	Eh
Nuclear Repulsion	672.9076094	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF46_orca
B	0.939210	0.873860	0.374029
F	0.208300	0.579439	-0.814425
F	0.553526	2.120992	0.851990
F	0.655147	-0.103783	1.327771
O	2.351267	0.866543	-0.018074
H	-1.432748	0.558513	-0.761728
H	2.847056	-0.243483	-0.662631
H	0.806928	-2.598054	-2.092803
H	-3.006500	3.311987	0.047460
H	-1.691906	-1.733773	1.161506
O	3.194681	-1.110119	-1.195287
H	3.923200	-1.505785	-0.693797
O	-2.402044	0.495054	-0.576595
H	-2.653178	1.354599	-0.049020
H	2.418638	-1.799925	-1.221348
H	-2.515746	-0.328104	0.048269
O	-2.956763	2.593295	0.689927
H	-2.180196	2.794794	1.226457
O	1.271812	-2.726843	-1.256962
H	0.648121	-2.439575	-0.578383
O	-2.597938	-1.521703	0.904425
H	-3.041717	-1.280709	1.726551
H	2.942514	1.094043	0.710313

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	1.390157
B1	F4	1.395027
B1	O5	1.465504
B1	F2	1.425951
O5	H23	0.965338
H6	O13	0.988856
H7	O11	1.074999
H8	O19	0.965056
H9	O17	0.965275
H10	O21	0.965380
O11	H15	1.038631
O11	H12	0.968909
O13	H16	1.039698
O13	H14	1.039337
O17	H18	0.965154
O19	H20	0.965393
O21	H22	0.964836

Solvation input


CPCM Dielectric	-0.15753568Eh
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	-782.16254716	Eh
Nuclear Repulsion	673.37062472	Eh
Electronic Energy	-1455.53317189	Eh
One Electron Energy	-2411.25982496	Eh
Two Electron Energy	955.72665308	Eh
Potential Energy	-1559.40142151	Eh
Kinetic Energy	777.23887435	Eh
Virial Ratio	2.00633483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57974	5.34683	-0.23291
y	-7.38460	5.83138	-1.55323
z	-2.91468	3.19671	0.28203
μ [Debye]			4.05598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16254716	Eh
Dispersion correction	-0.00794094	Eh
Final Single Point Energy	-782.10162439	Eh
CPCM Dielectric	-0.15753568	Eh
Nuclear Repulsion	673.37062472	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF46_orca
B	0.941268	0.846818	0.364163
F	0.215052	0.551406	-0.826787
F	0.511909	2.075302	0.863879
F	0.690142	-0.154285	1.303957
O	2.350756	0.884686	-0.033541
H	-1.427168	0.551527	-0.762059
H	2.844749	-0.234981	-0.663236
H	0.800846	-2.589819	-2.085348
H	-3.007805	3.331574	0.054706
H	-1.691018	-1.736907	1.161993
O	3.197105	-1.105744	-1.183841
H	3.912957	-1.502292	-0.662662
O	-2.395199	0.497407	-0.574441
H	-2.642746	1.362204	-0.054298
H	2.416842	-1.789188	-1.223147
H	-2.512713	-0.323990	0.052403
O	-2.956540	2.601689	0.685737
H	-2.182205	2.807514	1.225598
O	1.265341	-2.714425	-1.248481
H	0.636253	-2.421463	-0.577296
O	-2.596207	-1.523641	0.903727
H	-3.028970	-1.275410	1.730214
H	2.939004	1.113316	0.696373

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	1.394001
B1	F4	1.395881
B1	O5	1.465012
B1	F2	1.425840
O5	H23	0.964926
H6	O13	0.987529
H7	O11	1.073970
H8	O19	0.965209
H9	O17	0.966209
H10	O21	0.965169
O11	H15	1.038003
O11	H12	0.970217
O13	H16	1.039921
O13	H14	1.039087
O17	H18	0.966131
O19	H20	0.965437
O21	H22	0.965393

Solvation input


CPCM Dielectric	-0.15702289Eh
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	-782.16278402	Eh
Nuclear Repulsion	674.48684319	Eh
Electronic Energy	-1456.64962720	Eh
One Electron Energy	-2413.45126081	Eh
Two Electron Energy	956.80163361	Eh
Potential Energy	-1559.38538705	Eh
Kinetic Energy	777.22260304	Eh
Virial Ratio	2.00635620

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.59166	5.35853	-0.23313
y	-7.05630	5.60701	-1.44930
z	-2.82919	3.14316	0.31397
μ [Debye]			3.81556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16278402	Eh
Dispersion correction	-0.00797834	Eh
Final Single Point Energy	-782.10162027	Eh
CPCM Dielectric	-0.15702289	Eh
Nuclear Repulsion	674.48684319	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF46_orca
B	0.938707	0.834050	0.358757
F	0.214776	0.539462	-0.833605
F	0.495523	2.054373	0.867603
F	0.702090	-0.177613	1.291599
O	2.347198	0.893157	-0.040440
H	-1.427275	0.550634	-0.764103
H	2.851371	-0.225946	-0.668997
H	0.800167	-2.579490	-2.086841
H	-3.005256	3.334565	0.055368
H	-1.689758	-1.738512	1.159414
O	3.198227	-1.106700	-1.177772
H	3.912722	-1.497598	-0.651275
O	-2.395121	0.500168	-0.572595
H	-2.639423	1.364272	-0.051007
H	2.416649	-1.788969	-1.203778
H	-2.513466	-0.323056	0.051303
O	-2.952799	2.605605	0.686657
H	-2.177323	2.812151	1.224059
O	1.260593	-2.710065	-1.248543
H	0.628961	-2.419066	-0.578851
O	-2.595776	-1.521624	0.905487
H	-3.023068	-1.272083	1.734520
H	2.933939	1.123591	0.690644

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	1.394462
B1	F4	1.396296
B1	O5	1.465162
B1	F2	1.425688
O5	H23	0.965323
H6	O13	0.987901
H7	O11	1.074657
H8	O19	0.965290
H9	O17	0.965743
H10	O21	0.965602
O11	H15	1.037801
O11	H12	0.969796
O13	H16	1.039688
O13	H14	1.038467
O17	H18	0.965829
O19	H20	0.965467
O21	H22	0.965477

Solvation input


CPCM Dielectric	-0.15667645Eh
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	-782.16287907	Eh
Nuclear Repulsion	675.02205279	Eh
Electronic Energy	-1457.18493186	Eh
One Electron Energy	-2414.50767366	Eh
Two Electron Energy	957.32274180	Eh
Potential Energy	-1559.38360386	Eh
Kinetic Energy	777.22072478	Eh
Virial Ratio	2.00635875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.56820	5.35312	-0.21509
y	-6.90791	5.50532	-1.40259
z	-2.78090	3.10983	0.32894
μ [Debye]			3.70243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16287907	Eh
Dispersion correction	-0.0079955	Eh
Final Single Point Energy	-782.10160914	Eh
CPCM Dielectric	-0.15667645	Eh
Nuclear Repulsion	675.02205279	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF46_orca
B	0.934491	0.824128	0.351930
F	0.212143	0.533375	-0.842091
F	0.484471	2.036668	0.870208
F	0.705494	-0.197001	1.275920
O	2.342412	0.900004	-0.046339
H	-1.429767	0.550852	-0.768151
H	2.853605	-0.222947	-0.667398
H	0.799930	-2.568664	-2.085936
H	-3.001810	3.334725	0.055932
H	-1.688737	-1.740901	1.155347
O	3.201341	-1.105967	-1.171159
H	3.910424	-1.496557	-0.637915
O	-2.397046	0.501934	-0.570499
H	-2.638796	1.366806	-0.049904
H	2.418321	-1.786370	-1.199171
H	-2.512686	-0.319650	0.055246
O	-2.946329	2.608530	0.689411
H	-2.167546	2.814023	1.221794
O	1.259689	-2.706116	-1.248336
H	0.629384	-2.418554	-0.575989
O	-2.595780	-1.519074	0.908344
H	-3.018268	-1.270286	1.739863
H	2.926720	1.132354	0.686485

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	1.393335
B1	F4	1.396031
B1	O5	1.465134
B1	F2	1.425486
O5	H23	0.965626
H6	O13	0.988478
H7	O11	1.074439
H8	O19	0.965321
H9	O17	0.965263
H10	O21	0.965891
O11	H15	1.037715
O11	H12	0.969386
O13	H16	1.039197
O13	H14	1.038010
O17	H18	0.965485
O19	H20	0.965415
O21	H22	0.965306

Solvation input


CPCM Dielectric	-0.15640400Eh
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	-782.16303282	Eh
Nuclear Repulsion	675.62755839	Eh
Electronic Energy	-1457.79059121	Eh
One Electron Energy	-2415.69725344	Eh
Two Electron Energy	957.90666223	Eh
Potential Energy	-1559.38718791	Eh
Kinetic Energy	777.22415509	Eh
Virial Ratio	2.00635451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.53397	5.33285	-0.20112
y	-6.79860	5.42519	-1.37341
z	-2.72101	3.06537	0.34436
μ [Debye]			3.63511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16303282	Eh
Dispersion correction	-0.00801277	Eh
Final Single Point Energy	-782.10161803	Eh
CPCM Dielectric	-0.156404	Eh
Nuclear Repulsion	675.62755839	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF46_orca
B	0.934491	0.824128	0.351930
F	0.212143	0.533375	-0.842091
F	0.484471	2.036668	0.870208
F	0.705494	-0.197001	1.275920
O	2.342412	0.900004	-0.046339
H	-1.429767	0.550852	-0.768151
H	2.853605	-0.222947	-0.667398
H	0.799930	-2.568664	-2.085936
H	-3.001810	3.334725	0.055932
H	-1.688737	-1.740901	1.155347
O	3.201341	-1.105967	-1.171159
H	3.910424	-1.496557	-0.637915
O	-2.397046	0.501934	-0.570499
H	-2.638796	1.366806	-0.049904
H	2.418321	-1.786370	-1.199171
H	-2.512686	-0.319650	0.055246
O	-2.946329	2.608530	0.689411
H	-2.167546	2.814023	1.221794
O	1.259689	-2.706116	-1.248336
H	0.629384	-2.418554	-0.575989
O	-2.595780	-1.519074	0.908344
H	-3.018268	-1.270286	1.739863
H	2.926720	1.132354	0.686485

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	1.393335
B1	F4	1.396031
B1	O5	1.465134
B1	F2	1.425486
O5	H23	0.965626
H6	O13	0.988478
H7	O11	1.074439
H8	O19	0.965321
H9	O17	0.965263
H10	O21	0.965891
O11	H15	1.037715
O11	H12	0.969386
O13	H16	1.039197
O13	H14	1.038010
O17	H18	0.965485
O19	H20	0.965415
O21	H22	0.965306

Solvation input


CPCM Dielectric	-0.15640400Eh
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	-782.16305275	Eh
Nuclear Repulsion	675.62755839	Eh
Electronic Energy	-1457.79061113	Eh
One Electron Energy	-2415.69847629	Eh
Two Electron Energy	957.90786516	Eh
Potential Energy	-1559.38860474	Eh
Kinetic Energy	777.22555199	Eh
Virial Ratio	2.00635273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.53397	5.33295	-0.20102
y	-6.79860	5.42526	-1.37334
z	-2.72101	3.06533	0.34432
μ [Debye]			3.63487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16305275	Eh
Dispersion correction	-0.00801277	Eh
Final Single Point Energy	-782.10163796	Eh
CPCM Dielectric	-0.156404	Eh
Nuclear Repulsion	675.62755839	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