/6H2O/6Agua-BF3/basicity/water CONF14

Title:	/6H2O/6Agua-BF3/basicity/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498214
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 CONF14_orca
B	0.130536	-0.235979	-0.839651
F	-0.059851	-1.033945	0.306642
F	-1.058481	-0.118391	-1.544878
F	0.560038	1.040296	-0.418048
O	1.156545	-0.888311	-1.660637
H	-3.527710	1.149777	-0.481679
H	2.412832	-0.877884	-1.175093
H	2.109507	-1.625854	1.775248
H	-0.670732	2.478126	0.016189
H	-3.079991	-1.264194	1.574500
O	3.409401	-0.907680	-0.739560
H	3.739314	0.002831	-0.690675
O	-3.334158	1.444992	0.424261
H	-2.539660	2.132337	0.367089
H	3.299773	-1.249909	0.229967
H	-2.996052	0.604788	0.961743
O	-1.417075	3.029268	0.300280
H	-1.198498	3.295786	1.202124
O	3.050310	-1.763023	1.606828
H	3.152766	-2.722536	1.581046
O	-2.502080	-0.505901	1.726960
H	-1.652228	-0.753362	1.328767
H	1.176827	-0.554121	-2.566908

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	1.409604
B1	O5	1.467055
B1	F4	1.411063
B1	F3	1.387420
O5	H23	0.966137
H6	O13	0.972287
H7	O11	1.087992
H8	O19	0.965552
H9	O17	0.970306
H10	O21	0.965522
O11	H15	1.033983
O11	H12	0.969671
O13	H14	1.052112
O13	H16	1.053160
O17	H18	0.965469
O19	H20	0.965312
O21	H22	0.970589

Solvation input


CPCM Dielectric	-0.14623660Eh
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	-782.16588035	Eh
Nuclear Repulsion	673.39754872	Eh
Electronic Energy	-1455.56342907	Eh
One Electron Energy	-2411.45702934	Eh
Two Electron Energy	955.89360026	Eh
Potential Energy	-1559.38187381	Eh
Kinetic Energy	777.21599346	Eh
Virial Ratio	2.00636874

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.79245	-0.39970	0.39276
y	0.74280	-1.06943	-0.32663
z	6.54897	-5.59144	0.95753
μ [Debye]			2.75853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16588035	Eh
Dispersion correction	-0.00796117	Eh
Final Single Point Energy	-782.10195291	Eh
CPCM Dielectric	-0.1462366	Eh
Nuclear Repulsion	673.39754872	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF14_orca
B	0.131853	-0.236213	-0.839631
F	-0.058636	-1.033637	0.306899
F	-1.056903	-0.119867	-1.545800
F	0.560355	1.040561	-0.418407
O	1.158717	-0.887617	-1.660612
H	-3.529096	1.150000	-0.476469
H	2.415807	-0.880591	-1.177094
H	2.111494	-1.623451	1.775966
H	-0.670752	2.478937	0.017907
H	-3.081684	-1.265685	1.566615
O	3.411542	-0.910317	-0.740751
H	3.742237	-0.000450	-0.692811
O	-3.335521	1.446103	0.426874
H	-2.539513	2.131909	0.369426
H	3.300951	-1.251302	0.229207
H	-3.002912	0.606622	0.968586
O	-1.418795	3.028961	0.299586
H	-1.200814	3.300946	1.199849
O	3.051403	-1.762441	1.605668
H	3.153410	-2.721885	1.583735
O	-2.505905	-0.507360	1.724339
H	-1.653979	-0.751409	1.328475
H	1.178071	-0.554703	-2.567055

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	1.409504
B1	O5	1.467238
B1	F4	1.411097
B1	F3	1.387570
O5	H23	0.965839
H6	O13	0.970143
H7	O11	1.087551
H8	O19	0.965271
H9	O17	0.970277
H10	O21	0.965119
O11	H15	1.034079
O11	H12	0.969286
O13	H14	1.052264
O13	H16	1.053000
O17	H18	0.965383
O19	H20	0.965101
O21	H22	0.970591

Solvation input


CPCM Dielectric	-0.14613194Eh
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	-782.16579649	Eh
Nuclear Repulsion	673.27660860	Eh
Electronic Energy	-1455.44240509	Eh
One Electron Energy	-2411.22394805	Eh
Two Electron Energy	955.78154296	Eh
Potential Energy	-1559.39040968	Eh
Kinetic Energy	777.22461319	Eh
Virial Ratio	2.00635747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.78352	-0.39021	0.39331
y	0.74916	-1.06981	-0.32065
z	6.55677	-5.58607	0.97070
μ [Debye]			2.78413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16579649	Eh
Dispersion correction	-0.00795662	Eh
Final Single Point Energy	-782.10193836	Eh
CPCM Dielectric	-0.14613194	Eh
Nuclear Repulsion	673.2766086	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF14_orca
B	0.134416	-0.237100	-0.839550
F	-0.056136	-1.033353	0.307422
F	-1.053956	-0.123688	-1.547493
F	0.560386	1.040831	-0.418995
O	1.163312	-0.886721	-1.660049
H	-3.543369	1.159314	-0.462828
H	2.420981	-0.881996	-1.177320
H	2.116734	-1.617122	1.776661
H	-0.674361	2.482487	0.018558
H	-3.091206	-1.268162	1.552000
O	3.416782	-0.917726	-0.743992
H	3.753333	-0.010410	-0.697856
O	-3.337131	1.448360	0.437159
H	-2.541409	2.134786	0.373635
H	3.305949	-1.257021	0.226983
H	-2.999521	0.605200	0.969259
O	-1.424209	3.031041	0.298334
H	-1.205462	3.310893	1.195900
O	3.055244	-1.759833	1.603758
H	3.156424	-2.719264	1.589937
O	-2.515641	-0.512444	1.720289
H	-1.660813	-0.754449	1.329767
H	1.180967	-0.556516	-2.567116

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	1.409210
B1	O5	1.467601
B1	F4	1.411178
B1	F3	1.387903
O5	H23	0.965462
H6	O13	0.967501
H7	O11	1.086586
H8	O19	0.964916
H9	O17	0.970288
H10	O21	0.964731
O11	H15	1.034504
O11	H12	0.968823
O13	H14	1.052801
O13	H16	1.052630
O17	H18	0.965294
O19	H20	0.964850
O21	H22	0.970466

Solvation input


CPCM Dielectric	-0.14614983Eh
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	-782.16563149	Eh
Nuclear Repulsion	672.87574202	Eh
Electronic Energy	-1455.04137351	Eh
One Electron Energy	-2410.44618339	Eh
Two Electron Energy	955.40480988	Eh
Potential Energy	-1559.40185661	Eh
Kinetic Energy	777.23622512	Eh
Virial Ratio	2.00634222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76796	-0.37279	0.39517
y	0.76783	-1.07237	-0.30454
z	6.56075	-5.57756	0.98318
μ [Debye]			2.80238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16563149	Eh
Dispersion correction	-0.00794369	Eh
Final Single Point Energy	-782.10195185	Eh
CPCM Dielectric	-0.14614983	Eh
Nuclear Repulsion	672.87574202	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF14_orca
B	0.135626	-0.237590	-0.839357
F	-0.054477	-1.034148	0.307291
F	-1.053051	-0.124538	-1.546997
F	0.561076	1.040387	-0.418527
O	1.164768	-0.886850	-1.659890
H	-3.545980	1.161722	-0.461041
H	2.423394	-0.884234	-1.177933
H	2.118753	-1.615535	1.776716
H	-0.676343	2.483430	0.017827
H	-3.094191	-1.269391	1.549475
O	3.419118	-0.920571	-0.744571
H	3.757231	-0.013544	-0.700482
O	-3.339197	1.450732	0.439810
H	-2.542402	2.136505	0.377075
H	3.307659	-1.257472	0.227453
H	-3.004508	0.606412	0.973011
O	-1.425894	3.032127	0.297949
H	-1.206095	3.313435	1.194827
O	3.057355	-1.758714	1.604106
H	3.158325	-2.718222	1.590529
O	-2.517950	-0.514003	1.718076
H	-1.663790	-0.755901	1.326294
H	1.181883	-0.556931	-2.567191

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	1.409058
B1	O5	1.467633
B1	F4	1.411145
B1	F3	1.387980
O5	H23	0.965575
H6	O13	0.968410
H7	O11	1.086549
H8	O19	0.965022
H9	O17	0.970239
H10	O21	0.964931
O11	H15	1.034773
O11	H12	0.969001
O13	H14	1.053139
O13	H16	1.053184
O17	H18	0.965316
O19	H20	0.964901
O21	H22	0.970359

Solvation input


CPCM Dielectric	-0.14616045Eh
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	-782.16559600	Eh
Nuclear Repulsion	672.67352796	Eh
Electronic Energy	-1454.83912395	Eh
One Electron Energy	-2410.05651487	Eh
Two Electron Energy	955.21739092	Eh
Potential Energy	-1559.39526147	Eh
Kinetic Energy	777.22966547	Eh
Virial Ratio	2.00635067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.75662	-0.36540	0.39122
y	0.77458	-1.07529	-0.30071
z	6.55805	-5.57365	0.98441
μ [Debye]			2.79890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.165596	Eh
Dispersion correction	-0.00793813	Eh
Final Single Point Energy	-782.10196219	Eh
CPCM Dielectric	-0.14616045	Eh
Nuclear Repulsion	672.67352796	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF14_orca
B	0.135626	-0.237590	-0.839357
F	-0.054477	-1.034148	0.307291
F	-1.053051	-0.124538	-1.546997
F	0.561076	1.040387	-0.418527
O	1.164768	-0.886850	-1.659890
H	-3.545980	1.161722	-0.461041
H	2.423394	-0.884234	-1.177933
H	2.118753	-1.615535	1.776716
H	-0.676343	2.483430	0.017827
H	-3.094191	-1.269391	1.549475
O	3.419118	-0.920571	-0.744571
H	3.757231	-0.013544	-0.700482
O	-3.339197	1.450732	0.439810
H	-2.542402	2.136505	0.377075
H	3.307659	-1.257472	0.227453
H	-3.004508	0.606412	0.973011
O	-1.425894	3.032127	0.297949
H	-1.206095	3.313435	1.194827
O	3.057355	-1.758714	1.604106
H	3.158325	-2.718222	1.590529
O	-2.517950	-0.514003	1.718076
H	-1.663790	-0.755901	1.326294
H	1.181883	-0.556931	-2.567191

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	1.409058
B1	O5	1.467633
B1	F4	1.411145
B1	F3	1.387980
O5	H23	0.965575
H6	O13	0.968410
H7	O11	1.086549
H8	O19	0.965022
H9	O17	0.970239
H10	O21	0.964931
O11	H15	1.034773
O11	H12	0.969001
O13	H14	1.053139
O13	H16	1.053184
O17	H18	0.965316
O19	H20	0.964901
O21	H22	0.970359

Solvation input


CPCM Dielectric	-0.14616084Eh
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	-782.16561316	Eh
Nuclear Repulsion	672.67352796	Eh
Electronic Energy	-1454.83914112	Eh
One Electron Energy	-2410.05751110	Eh
Two Electron Energy	955.21836998	Eh
Potential Energy	-1559.39636705	Eh
Kinetic Energy	777.23075389	Eh
Virial Ratio	2.00634928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.75662	-0.36534	0.39128
y	0.77458	-1.07531	-0.30073
z	6.55805	-5.57349	0.98456
μ [Debye]			2.79934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16561316	Eh
Dispersion correction	-0.00793813	Eh
Final Single Point Energy	-782.10197935	Eh
CPCM Dielectric	-0.14616084	Eh
Nuclear Repulsion	672.67352796	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