/6H2O/6Agua-BF3/basicity/water CONF48

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF48_orca
B	0.074352	-1.140598	0.697154
F	1.018445	-2.176547	0.689483
F	-1.166419	-1.640853	1.082469
F	0.491025	-0.144854	1.574893
O	-0.019490	-0.527391	-0.661033
H	-1.054596	0.710450	-0.771028
H	1.281594	-0.036704	-1.224598
H	4.108616	-1.978100	-1.199597
H	-0.502727	2.262292	1.747596
H	-4.388722	0.890613	0.421436
O	2.206525	0.236174	-1.592697
H	2.397819	1.132083	-1.276167
O	-1.724822	1.462181	-0.768862
H	-1.472513	2.061320	0.032284
H	2.916240	-0.425147	-1.164639
H	-2.645762	1.038715	-0.572647
O	-1.058406	2.858425	1.230610
H	-0.460523	3.555234	0.937534
O	3.777767	-1.356724	-0.538300
H	3.198321	-1.882902	0.030470
O	-3.954354	0.380023	-0.273214
H	-3.734111	-0.461464	0.145986
H	-0.366669	-1.152980	-1.312128

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	O5	1.493151
B1	F2	1.401628
B1	F4	1.391240
B1	F3	1.392205
O5	H23	0.967378
H6	O13	1.007128
H7	O11	1.032210
H8	O19	0.965859
H9	O17	0.965105
H10	O21	0.965358
O11	H12	0.969246
O11	H15	1.060318
O13	H16	1.032451
O13	H14	1.031728
O17	H18	0.963795
O19	H20	0.967533
O21	H22	0.965575

Solvation input


CPCM Dielectric	-0.16637049Eh
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	-782.16723223	Eh
Nuclear Repulsion	674.24381488	Eh
Electronic Energy	-1456.41104711	Eh
One Electron Energy	-2412.64333745	Eh
Two Electron Energy	956.23229034	Eh
Potential Energy	-1559.39121688	Eh
Kinetic Energy	777.22398465	Eh
Virial Ratio	2.00636013

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77837	1.70027	0.92190
y	11.57121	-9.15966	2.41155
z	-8.85972	6.58970	-2.27002
μ [Debye]			8.73819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16723223	Eh
Dispersion correction	-0.00826067	Eh
Final Single Point Energy	-782.10451664	Eh
CPCM Dielectric	-0.16637049	Eh
Nuclear Repulsion	674.24381488	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF48_orca
B	0.073608	-1.141594	0.697310
F	1.015902	-2.178776	0.689067
F	-1.168014	-1.640536	1.083245
F	0.491857	-0.146481	1.574984
O	-0.020549	-0.527768	-0.660374
H	-1.053762	0.710292	-0.768587
H	1.280203	-0.037213	-1.223768
H	4.107055	-1.977003	-1.203702
H	-0.502693	2.266515	1.750101
H	-4.388529	0.890274	0.417568
O	2.205273	0.235659	-1.591819
H	2.395900	1.132910	-1.276665
O	-1.722963	1.462485	-0.767692
H	-1.472452	2.061211	0.034082
H	2.914300	-0.424785	-1.161205
H	-2.644427	1.038917	-0.574617
O	-1.058300	2.860902	1.230929
H	-0.459942	3.557555	0.935707
O	3.778639	-1.356666	-0.540463
H	3.203300	-1.883732	0.030917
O	-3.952309	0.378279	-0.274393
H	-3.735301	-0.462890	0.146664
H	-0.365203	-1.154302	-1.312284

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	O5	1.492968
B1	F2	1.401332
B1	F4	1.391220
B1	F3	1.392664
O5	H23	0.967635
H6	O13	1.006789
H7	O11	1.032315
H8	O19	0.965692
H9	O17	0.965160
H10	O21	0.965006
O11	H12	0.969907
O11	H15	1.060346
O13	H16	1.032368
O13	H14	1.031538
O17	H18	0.964631
O19	H20	0.967103
O21	H22	0.965374

Solvation input


CPCM Dielectric	-0.16634611Eh
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	-782.16715322	Eh
Nuclear Repulsion	674.21134708	Eh
Electronic Energy	-1456.37850030	Eh
One Electron Energy	-2412.58781007	Eh
Two Electron Energy	956.20930977	Eh
Potential Energy	-1559.39078973	Eh
Kinetic Energy	777.22363651	Eh
Virial Ratio	2.00636048

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77192	1.69472	0.92281
y	11.58280	-9.16564	2.41715
z	-8.86078	6.59061	-2.27016
μ [Debye]			8.74904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16715322	Eh
Dispersion correction	-0.00825884	Eh
Final Single Point Energy	-782.10448582	Eh
CPCM Dielectric	-0.16634611	Eh
Nuclear Repulsion	674.21134708	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF48_orca
B	0.072392	-1.143529	0.698177
F	1.014175	-2.180386	0.689040
F	-1.169551	-1.643156	1.084970
F	0.490689	-0.148400	1.575707
O	-0.023234	-0.529142	-0.658895
H	-1.053849	0.708943	-0.766662
H	1.276951	-0.037054	-1.221055
H	4.110745	-1.973930	-1.205269
H	-0.501991	2.273583	1.751519
H	-4.387972	0.886672	0.414162
O	2.201437	0.236248	-1.590766
H	2.395287	1.131678	-1.270616
O	-1.720752	1.462878	-0.766024
H	-1.466458	2.064267	0.032308
H	2.909319	-0.429966	-1.166723
H	-2.641968	1.041118	-0.569468
O	-1.058253	2.865858	1.230592
H	-0.460629	3.564382	0.935753
O	3.777932	-1.354960	-0.543148
H	3.205825	-1.884604	0.028269
O	-3.950156	0.376191	-0.277362
H	-3.735130	-0.465917	0.142369
H	-0.363216	-1.157522	-1.311888

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	O5	1.492736
B1	F2	1.400754
B1	F4	1.391155
B1	F3	1.393434
O5	H23	0.967910
H6	O13	1.006567
H7	O11	1.032499
H8	O19	0.965553
H9	O17	0.965185
H10	O21	0.964613
O11	H12	0.970499
O11	H15	1.060543
O13	H16	1.032063
O13	H14	1.031343
O17	H18	0.965412
O19	H20	0.966616
O21	H22	0.965172

Solvation input


CPCM Dielectric	-0.16642344Eh
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	-782.16711744	Eh
Nuclear Repulsion	674.16558879	Eh
Electronic Energy	-1456.33270623	Eh
One Electron Energy	-2412.50569754	Eh
Two Electron Energy	956.17299131	Eh
Potential Energy	-1559.39154146	Eh
Kinetic Energy	777.22442402	Eh
Virial Ratio	2.00635942

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75237	1.69307	0.94070
y	11.59699	-9.18083	2.41616
z	-8.86636	6.59736	-2.26900
μ [Debye]			8.75764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16711744	Eh
Dispersion correction	-0.00825666	Eh
Final Single Point Energy	-782.10448946	Eh
CPCM Dielectric	-0.16642344	Eh
Nuclear Repulsion	674.16558879	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF48_orca
B	0.072392	-1.143529	0.698177
F	1.014175	-2.180386	0.689040
F	-1.169551	-1.643156	1.084970
F	0.490689	-0.148400	1.575707
O	-0.023234	-0.529142	-0.658895
H	-1.053849	0.708943	-0.766662
H	1.276951	-0.037054	-1.221055
H	4.110745	-1.973930	-1.205269
H	-0.501991	2.273583	1.751519
H	-4.387972	0.886672	0.414162
O	2.201437	0.236248	-1.590766
H	2.395287	1.131678	-1.270616
O	-1.720752	1.462878	-0.766024
H	-1.466458	2.064267	0.032308
H	2.909319	-0.429966	-1.166723
H	-2.641968	1.041118	-0.569468
O	-1.058253	2.865858	1.230592
H	-0.460629	3.564382	0.935753
O	3.777932	-1.354960	-0.543148
H	3.205825	-1.884604	0.028269
O	-3.950156	0.376191	-0.277362
H	-3.735130	-0.465917	0.142369
H	-0.363216	-1.157522	-1.311888

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	O5	1.492736
B1	F2	1.400754
B1	F4	1.391155
B1	F3	1.393434
O5	H23	0.967910
H6	O13	1.006567
H7	O11	1.032499
H8	O19	0.965553
H9	O17	0.965185
H10	O21	0.964613
O11	H12	0.970499
O11	H15	1.060543
O13	H16	1.032063
O13	H14	1.031343
O17	H18	0.965412
O19	H20	0.966616
O21	H22	0.965172

Solvation input


CPCM Dielectric	-0.16642800Eh
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	-782.16716763	Eh
Nuclear Repulsion	674.16558879	Eh
Electronic Energy	-1456.33275643	Eh
One Electron Energy	-2412.50588050	Eh
Two Electron Energy	956.17312407	Eh
Potential Energy	-1559.39212177	Eh
Kinetic Energy	777.22495414	Eh
Virial Ratio	2.00635879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75237	1.69386	0.94150
y	11.59699	-9.18117	2.41582
z	-8.86636	6.59740	-2.26896
μ [Debye]			8.75752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16716763	Eh
Dispersion correction	-0.00825666	Eh
Final Single Point Energy	-782.10453965	Eh
CPCM Dielectric	-0.166428	Eh
Nuclear Repulsion	674.16558879	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498282
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 )

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