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

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF46_orca
B	-1.985807	-0.033581	0.077560
F	-3.050517	0.633678	-0.566609
F	-1.533447	0.825719	1.121060
F	-2.481559	-1.210773	0.656674
O	-0.923902	-0.369796	-0.832569
H	-0.414303	0.429485	-1.083366
H	0.799922	-2.824815	0.155907
H	2.938449	0.633041	-0.185646
H	0.244572	0.354065	2.076694
O	3.230646	-0.893340	-1.187977
H	2.866412	-0.598512	-2.028185
O	0.506571	1.948200	-1.312849
H	1.272683	1.782419	-0.715241
H	2.486227	-1.360171	-0.756073
H	-0.055532	2.550644	-0.816097
O	2.599157	1.390202	0.330488
H	2.116538	0.969467	1.068185
O	1.059970	-1.898386	0.158737
H	0.300749	-1.399794	-0.232130
O	1.109118	-0.026786	2.273536
H	1.136407	-0.813509	1.700631

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	1.402471
B1	O5	1.438408
B1	F2	1.412018
B1	F3	1.425454
O5	H6	0.980531
H7	O18	0.962239
H8	O16	0.977142
H9	O20	0.965005
O10	H14	0.979097
O10	H11	0.962050
O12	H15	0.962113
O12	H13	0.985670
O16	H17	0.976799
O18	H19	0.988831
O20	H21	0.973600

Solvation input


CPCM Dielectric	-0.12309347Eh
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	-781.27836128	Eh
Nuclear Repulsion	657.93603435	Eh
Electronic Energy	-1439.21439563	Eh
One Electron Energy	-2409.68018651	Eh
Two Electron Energy	970.46579089	Eh
Potential Energy	-1557.82138107	Eh
Kinetic Energy	776.54301980	Eh
Virial Ratio	2.00609798

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	21.81496	-20.45189	1.36307
y	-0.71800	-0.23493	-0.95293
z	-2.50025	1.91810	-0.58216
μ [Debye]			4.47886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27836128	Eh
Dispersion correction	-0.00828842	Eh
Final Single Point Energy	-781.21096183	Eh
CPCM Dielectric	-0.12309347	Eh
Nuclear Repulsion	657.93603435	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF46_orca
B	-1.984761	-0.033087	0.078266
F	-3.051084	0.634461	-0.563063
F	-1.528191	0.827155	1.119155
F	-2.480062	-1.208993	0.660519
O	-0.925880	-0.370983	-0.834750
H	-0.416485	0.427829	-1.088146
H	0.799138	-2.824910	0.155536
H	2.939112	0.636194	-0.186587
H	0.244276	0.353092	2.082176
O	3.231480	-0.892736	-1.185063
H	2.872130	-0.597717	-2.027448
O	0.508185	1.946253	-1.314049
H	1.268407	1.781864	-0.708578
H	2.484555	-1.359669	-0.757669
H	-0.057544	2.551764	-0.824867
O	2.597534	1.390857	0.331814
H	2.119136	0.966484	1.070147
O	1.059414	-1.898495	0.156908
H	0.299272	-1.399892	-0.232413
O	1.109151	-0.029490	2.274393
H	1.134567	-0.812525	1.696436

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	1.402532
B1	O5	1.438402
B1	F2	1.412079
B1	F3	1.425455
O5	H6	0.980711
H7	O18	0.962284
H8	O16	0.977206
H9	O20	0.965052
O10	H14	0.979076
O10	H11	0.962175
O12	H15	0.962285
O12	H13	0.985676
O16	H17	0.976777
O18	H19	0.988935
O20	H21	0.973563

Solvation input


CPCM Dielectric	-0.12306397Eh
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	-781.27836352	Eh
Nuclear Repulsion	657.99284153	Eh
Electronic Energy	-1439.27120505	Eh
One Electron Energy	-2409.80363630	Eh
Two Electron Energy	970.53243125	Eh
Potential Energy	-1557.81961165	Eh
Kinetic Energy	776.54124813	Eh
Virial Ratio	2.00610028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	21.79941	-20.44032	1.35909
y	-0.72223	-0.22671	-0.94893
z	-2.51567	1.92533	-0.59033
μ [Debye]			4.47247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27836352	Eh
Dispersion correction	-0.00828723	Eh
Final Single Point Energy	-781.21095156	Eh
CPCM Dielectric	-0.12306397	Eh
Nuclear Repulsion	657.99284153	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF46_orca
B	-1.984099	-0.032596	0.079182
F	-3.051207	0.635069	-0.560775
F	-1.525495	0.827717	1.119164
F	-2.478902	-1.208194	0.662484
O	-0.927089	-0.371316	-0.835667
H	-0.417487	0.427067	-1.089820
H	0.798520	-2.824114	0.154869
H	2.937919	0.635181	-0.183608
H	0.244740	0.351456	2.084039
O	3.232670	-0.892055	-1.184477
H	2.872277	-0.597505	-2.026542
O	0.506999	1.945680	-1.315957
H	1.270722	1.781412	-0.714675
H	2.486388	-1.358764	-0.755566
H	-0.056128	2.551629	-0.824452
O	2.595532	1.391247	0.332235
H	2.115236	0.968814	1.070388
O	1.058660	-1.897639	0.156005
H	0.299414	-1.399520	-0.235651
O	1.109656	-0.031665	2.274978
H	1.134022	-0.814445	1.696544

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	1.402534
B1	O5	1.438385
B1	F2	1.412105
B1	F3	1.425489
O5	H6	0.980665
H7	O18	0.962305
H8	O16	0.977220
H9	O20	0.965049
O10	H14	0.979142
O10	H11	0.962142
O12	H15	0.962218
O12	H13	0.985798
O16	H17	0.976731
O18	H19	0.988924
O20	H21	0.973614

Solvation input


CPCM Dielectric	-0.12305073Eh
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	-781.27837933	Eh
Nuclear Repulsion	658.02681417	Eh
Electronic Energy	-1439.30519351	Eh
One Electron Energy	-2409.87549114	Eh
Two Electron Energy	970.57029763	Eh
Potential Energy	-1557.82004559	Eh
Kinetic Energy	776.54166626	Eh
Virial Ratio	2.00609975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	21.79366	-20.43155	1.36211
y	-0.72656	-0.22207	-0.94864
z	-2.52532	1.93374	-0.59158
μ [Debye]			4.47908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27837933	Eh
Dispersion correction	-0.00828742	Eh
Final Single Point Energy	-781.21096497	Eh
CPCM Dielectric	-0.12305073	Eh
Nuclear Repulsion	658.02681417	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF46_orca
B	-1.984099	-0.032596	0.079182
F	-3.051207	0.635069	-0.560775
F	-1.525495	0.827717	1.119164
F	-2.478902	-1.208194	0.662484
O	-0.927089	-0.371316	-0.835667
H	-0.417487	0.427067	-1.089820
H	0.798520	-2.824114	0.154869
H	2.937919	0.635181	-0.183608
H	0.244740	0.351456	2.084039
O	3.232670	-0.892055	-1.184477
H	2.872277	-0.597505	-2.026542
O	0.506999	1.945680	-1.315957
H	1.270722	1.781412	-0.714675
H	2.486388	-1.358764	-0.755566
H	-0.056128	2.551629	-0.824452
O	2.595532	1.391247	0.332235
H	2.115236	0.968814	1.070388
O	1.058660	-1.897639	0.156005
H	0.299414	-1.399520	-0.235651
O	1.109656	-0.031665	2.274978
H	1.134022	-0.814445	1.696544

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	1.402534
B1	O5	1.438385
B1	F2	1.412105
B1	F3	1.425489
O5	H6	0.980665
H7	O18	0.962305
H8	O16	0.977220
H9	O20	0.965049
O10	H14	0.979142
O10	H11	0.962142
O12	H15	0.962218
O12	H13	0.985798
O16	H17	0.976731
O18	H19	0.988924
O20	H21	0.973614

Solvation input


CPCM Dielectric	-0.12305902Eh
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	-781.27835180	Eh
Nuclear Repulsion	658.02681417	Eh
Electronic Energy	-1439.30516598	Eh
One Electron Energy	-2409.87481639	Eh
Two Electron Energy	970.56965042	Eh
Potential Energy	-1557.81943453	Eh
Kinetic Energy	776.54108272	Eh
Virial Ratio	2.00610047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	21.79366	-20.43163	1.36203
y	-0.72656	-0.22208	-0.94864
z	-2.52532	1.93377	-0.59155
μ [Debye]			4.47890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2783518	Eh
Dispersion correction	-0.00828742	Eh
Final Single Point Energy	-781.21093744	Eh
CPCM Dielectric	-0.12305902	Eh
Nuclear Repulsion	658.02681417	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/acidity/water CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498539
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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 )

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