/6H2O/6Agua-BF3/basicity/water CONF68

Title:	/6H2O/6Agua-BF3/basicity/water CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498324
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 CONF68_orca
B	-0.179943	-0.293410	-0.727475
F	-0.893660	0.346200	0.273414
F	0.758370	0.639882	-1.284801
F	0.541940	-1.371815	-0.208790
O	-1.112548	-0.719585	-1.770878
H	-2.330914	-1.286904	-1.486475
H	1.988556	1.253859	-0.389407
H	3.903895	-0.918251	1.380270
H	2.997660	3.775032	2.046888
H	-4.450864	-0.970366	1.325654
O	2.752146	1.509247	0.184243
H	2.517908	2.368045	0.711461
O	-3.289464	-1.730442	-1.282720
H	-3.965285	-1.200460	-1.732594
H	2.912854	0.717334	0.834805
H	-3.473069	-1.663574	-0.263036
O	2.237694	3.608631	1.477304
H	2.223201	4.354355	0.864524
O	3.108780	-0.470455	1.690115
H	2.384595	-1.067461	1.463394
O	-3.703389	-1.564566	1.189531
H	-2.946375	-1.097781	1.563316
H	-0.693385	-1.239414	-2.466886

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	F4	1.397536
B1	F2	1.385739
B1	O5	1.462897
B1	F3	1.435994
O5	H23	0.964545
H6	O13	1.075667
H7	O11	0.988619
H8	O19	0.963708
H9	O17	0.964191
H10	O21	0.964532
O11	H12	1.034582
O11	H15	1.037393
O13	H14	0.969537
O13	H16	1.038238
O17	H18	0.965305
O19	H20	0.965537
O21	H22	0.964714

Solvation input


CPCM Dielectric	-0.14639987Eh
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	-782.16189744	Eh
Nuclear Repulsion	647.52379685	Eh
Electronic Energy	-1429.68569430	Eh
One Electron Energy	-2361.40746052	Eh
Two Electron Energy	931.72176623	Eh
Potential Energy	-1559.39623777	Eh
Kinetic Energy	777.23434032	Eh
Virial Ratio	2.00633986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.42805	-0.54119	-0.11314
y	3.29378	-1.88039	1.41339
z	5.48256	-4.88288	0.59968
μ [Debye]			3.91312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16189744	Eh
Dispersion correction	-0.00730674	Eh
Final Single Point Energy	-782.10057241	Eh
CPCM Dielectric	-0.14639987	Eh
Nuclear Repulsion	647.52379685	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF68_orca
B	-0.180355	-0.291728	-0.728566
F	-0.893699	0.346542	0.273720
F	0.757499	0.639573	-1.284964
F	0.539863	-1.370514	-0.210557
O	-1.112643	-0.714250	-1.772320
H	-2.329902	-1.285587	-1.486562
H	1.989226	1.253519	-0.388355
H	3.900844	-0.926900	1.389128
H	2.988361	3.779934	2.048220
H	-4.448699	-0.973655	1.335144
O	2.756592	1.508882	0.180126
H	2.521099	2.363480	0.714377
O	-3.287136	-1.728719	-1.280681
H	-3.962567	-1.203965	-1.736665
H	2.922971	0.714916	0.827008
H	-3.473495	-1.653066	-0.262019
O	2.232573	3.604748	1.474447
H	2.216970	4.347336	0.858407
O	3.106500	-0.469239	1.690616
H	2.380203	-1.064813	1.466663
O	-3.701228	-1.566927	1.191501
H	-2.942773	-1.099491	1.562682
H	-0.691474	-1.232180	-2.469518

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	F4	1.396720
B1	F2	1.385938
B1	O5	1.461885
B1	F3	1.434040
O5	H23	0.965256
H6	O13	1.074732
H7	O11	0.988550
H8	O19	0.965055
H9	O17	0.964946
H10	O21	0.965048
O11	H12	1.034997
O11	H15	1.037555
O13	H14	0.969276
O13	H16	1.038328
O17	H18	0.964980
O19	H20	0.965593
O21	H22	0.965156

Solvation input


CPCM Dielectric	-0.14647053Eh
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	-782.16204872	Eh
Nuclear Repulsion	647.70202813	Eh
Electronic Energy	-1429.86407685	Eh
One Electron Energy	-2361.77570641	Eh
Two Electron Energy	931.91162956	Eh
Potential Energy	-1559.39791087	Eh
Kinetic Energy	777.23586214	Eh
Virial Ratio	2.00633808

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.43481	-0.54429	-0.10948
y	3.28349	-1.87472	1.40877
z	5.49589	-4.88315	0.61274
μ [Debye]			3.91475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16204872	Eh
Dispersion correction	-0.00730715	Eh
Final Single Point Energy	-782.10067732	Eh
CPCM Dielectric	-0.14647053	Eh
Nuclear Repulsion	647.70202813	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF68_orca
B	-0.179901	-0.287326	-0.730222
F	-0.892148	0.349242	0.274674
F	0.757648	0.640872	-1.285208
F	0.537319	-1.367448	-0.213341
O	-1.112818	-0.704370	-1.773920
H	-2.329905	-1.279479	-1.485534
H	2.000009	1.251537	-0.395145
H	3.896757	-0.935512	1.397593
H	2.973540	3.782114	2.048458
H	-4.443592	-0.974321	1.343888
O	2.765952	1.504315	0.176110
H	2.528021	2.361078	0.707194
O	-3.283755	-1.726265	-1.279621
H	-3.961240	-1.203390	-1.733981
H	2.919422	0.711998	0.828289
H	-3.470486	-1.657733	-0.260171
O	2.223268	3.595300	1.469704
H	2.203502	4.336214	0.852136
O	3.104123	-0.469544	1.695033
H	2.375818	-1.063898	1.474107
O	-3.696742	-1.567692	1.193849
H	-2.936472	-1.098916	1.560993
H	-0.689558	-1.219246	-2.473091

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	F4	1.395792
B1	F2	1.386481
B1	O5	1.460673
B1	F3	1.431279
O5	H23	0.965964
H6	O13	1.073242
H7	O11	0.988381
H8	O19	0.966367
H9	O17	0.965797
H10	O21	0.965601
O11	H12	1.035714
O11	H15	1.037621
O13	H14	0.968931
O13	H16	1.038674
O17	H18	0.964746
O19	H20	0.965657
O21	H22	0.965689

Solvation input


CPCM Dielectric	-0.14650083Eh
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	-782.16213773	Eh
Nuclear Repulsion	647.97290402	Eh
Electronic Energy	-1430.13504175	Eh
One Electron Energy	-2362.32878242	Eh
Two Electron Energy	932.19374067	Eh
Potential Energy	-1559.40029167	Eh
Kinetic Energy	777.23815394	Eh
Virial Ratio	2.00633523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.42723	-0.54531	-0.11809
y	3.25869	-1.85036	1.40833
z	5.50940	-4.88655	0.62285
μ [Debye]			3.92564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16213773	Eh
Dispersion correction	-0.00730903	Eh
Final Single Point Energy	-782.10072179	Eh
CPCM Dielectric	-0.14650083	Eh
Nuclear Repulsion	647.97290402	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF68_orca
B	-0.179113	-0.282525	-0.732306
F	-0.889909	0.353286	0.275081
F	0.759118	0.643954	-1.285989
F	0.536060	-1.364667	-0.216753
O	-1.113845	-0.696371	-1.775559
H	-2.329316	-1.278417	-1.485151
H	2.008821	1.248576	-0.398125
H	3.890628	-0.940454	1.407031
H	2.961111	3.780579	2.045666
H	-4.438142	-0.975772	1.349627
O	2.773944	1.501713	0.173573
H	2.530216	2.356161	0.706851
O	-3.281864	-1.724917	-1.277545
H	-3.960048	-1.203473	-1.732637
H	2.927051	0.708789	0.825404
H	-3.468106	-1.656976	-0.257909
O	2.213590	3.587883	1.465732
H	2.192016	4.327017	0.845741
O	3.099403	-0.469545	1.699294
H	2.369820	-1.062220	1.477939
O	-3.691503	-1.568292	1.196145
H	-2.930966	-1.099177	1.562194
H	-0.690173	-1.207961	-2.476548

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	F4	1.395815
B1	F2	1.387197
B1	O5	1.460606
B1	F3	1.430107
O5	H23	0.965716
H6	O13	1.072292
H7	O11	0.988094
H8	O19	0.966028
H9	O17	0.965527
H10	O21	0.965457
O11	H12	1.036277
O11	H15	1.037812
O13	H14	0.968992
O13	H16	1.038730
O17	H18	0.964973
O19	H20	0.965688
O21	H22	0.965649

Solvation input


CPCM Dielectric	-0.14659381Eh
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	-782.16214791	Eh
Nuclear Repulsion	648.15088667	Eh
Electronic Energy	-1430.31303458	Eh
One Electron Energy	-2362.68571280	Eh
Two Electron Energy	932.37267822	Eh
Potential Energy	-1559.40374661	Eh
Kinetic Energy	777.24159871	Eh
Virial Ratio	2.00633078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.41930	-0.53978	-0.12049
y	3.22276	-1.82544	1.39732
z	5.52353	-4.89498	0.62854
μ [Debye]			3.90651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16214791	Eh
Dispersion correction	-0.0073113	Eh
Final Single Point Energy	-782.10073624	Eh
CPCM Dielectric	-0.14659381	Eh
Nuclear Repulsion	648.15088667	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF68_orca
B	-0.179113	-0.282525	-0.732306
F	-0.889909	0.353286	0.275081
F	0.759118	0.643954	-1.285989
F	0.536060	-1.364667	-0.216753
O	-1.113845	-0.696371	-1.775559
H	-2.329316	-1.278417	-1.485151
H	2.008821	1.248576	-0.398125
H	3.890628	-0.940454	1.407031
H	2.961111	3.780579	2.045666
H	-4.438142	-0.975772	1.349627
O	2.773944	1.501713	0.173573
H	2.530216	2.356161	0.706851
O	-3.281864	-1.724917	-1.277545
H	-3.960048	-1.203473	-1.732637
H	2.927051	0.708789	0.825404
H	-3.468106	-1.656976	-0.257909
O	2.213590	3.587883	1.465732
H	2.192016	4.327017	0.845741
O	3.099403	-0.469545	1.699294
H	2.369820	-1.062220	1.477939
O	-3.691503	-1.568292	1.196145
H	-2.930966	-1.099177	1.562194
H	-0.690173	-1.207961	-2.476548

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	F4	1.395815
B1	F2	1.387197
B1	O5	1.460606
B1	F3	1.430107
O5	H23	0.965716
H6	O13	1.072292
H7	O11	0.988094
H8	O19	0.966028
H9	O17	0.965527
H10	O21	0.965457
O11	H12	1.036277
O11	H15	1.037812
O13	H14	0.968992
O13	H16	1.038730
O17	H18	0.964973
O19	H20	0.965688
O21	H22	0.965649

Solvation input


CPCM Dielectric	-0.14661447Eh
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	-782.16213997	Eh
Nuclear Repulsion	648.15088667	Eh
Electronic Energy	-1430.31302664	Eh
One Electron Energy	-2362.68558645	Eh
Two Electron Energy	932.37255981	Eh
Potential Energy	-1559.40347046	Eh
Kinetic Energy	777.24133049	Eh
Virial Ratio	2.00633112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.41930	-0.54003	-0.12073
y	3.22276	-1.82475	1.39801
z	5.52353	-4.89471	0.62882
μ [Debye]			3.90844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16213997	Eh
Dispersion correction	-0.0073113	Eh
Final Single Point Energy	-782.10072831	Eh
CPCM Dielectric	-0.14661447	Eh
Nuclear Repulsion	648.15088667	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