/6H2O/6Agua-BF3/basicity/water CONF24

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF24_orca
B	-0.608784	0.045972	0.045858
F	-0.715959	-1.031639	-0.824178
F	-0.104576	-0.376911	1.277125
F	0.304098	0.999434	-0.504592
O	-1.923521	0.671704	0.165830
H	-3.114797	-0.029526	0.162775
H	1.941811	0.835312	-0.639126
H	3.763683	-1.308580	1.358912
H	3.966268	3.338177	-1.617536
H	-3.584742	-3.468651	-0.141681
O	2.925658	0.748139	-0.625773
H	3.334428	1.701701	-0.643186
O	-4.041464	-0.564732	0.153170
H	-3.877857	-1.504340	-0.268623
H	3.168382	0.272629	0.261188
H	-4.660745	-0.086969	-0.419010
O	3.892420	3.065912	-0.694809
H	4.801685	3.040510	-0.372809
O	3.434462	-0.420992	1.545663
H	2.569365	-0.561629	1.950587
O	-3.596035	-2.813856	-0.851145
H	-2.684053	-2.779153	-1.167014
H	-1.951370	1.395118	0.802955

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	1.396092
B1	O5	1.460982
B1	F2	1.389134
B1	F4	1.430188
O5	H23	0.964381
H6	O13	1.070163
H7	O11	0.987792
H8	O19	0.964922
H9	O17	0.964887
H10	O21	0.965517
O11	H15	1.035241
O11	H12	1.037630
O13	H16	0.969101
O13	H14	1.042852
O17	H18	0.964931
O19	H20	0.965471
O21	H22	0.965758

Solvation input


CPCM Dielectric	-0.14397078Eh
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	-782.16124811	Eh
Nuclear Repulsion	637.25028417	Eh
Electronic Energy	-1419.41153228	Eh
One Electron Energy	-2341.17466385	Eh
Two Electron Energy	921.76313157	Eh
Potential Energy	-1559.39904621	Eh
Kinetic Energy	777.23779810	Eh
Virial Ratio	2.00633455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.47447	-3.34419	1.13029
y	0.92159	-0.78552	0.13607
z	-0.37513	0.25745	-0.11767
μ [Debye]			2.90912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16124811	Eh
Dispersion correction	-0.00712314	Eh
Final Single Point Energy	-782.10037515	Eh
CPCM Dielectric	-0.14397078	Eh
Nuclear Repulsion	637.25028417	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF24_orca
B	-0.610072	0.047374	0.043822
F	-0.716702	-1.025923	-0.831361
F	-0.105034	-0.380255	1.272761
F	0.302375	1.003679	-0.503101
O	-1.924699	0.672058	0.166625
H	-3.116204	-0.028868	0.165297
H	1.938743	0.838531	-0.635051
H	3.760738	-1.308403	1.356887
H	3.968629	3.333602	-1.619192
H	-3.583206	-3.470868	-0.144193
O	2.922246	0.748710	-0.624448
H	3.334550	1.700742	-0.644500
O	-4.042190	-0.563878	0.153537
H	-3.875686	-1.505045	-0.262203
H	3.165844	0.274088	0.263024
H	-4.657806	-0.089401	-0.425138
O	3.894571	3.063611	-0.695759
H	4.803955	3.036945	-0.374342
O	3.433514	-0.420407	1.545335
H	2.569258	-0.560011	1.952511
O	-3.591978	-2.812733	-0.850526
H	-2.679342	-2.777604	-1.163756
H	-1.953116	1.391680	0.808384

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	1.395787
B1	O5	1.460669
B1	F2	1.388986
B1	F4	1.430456
O5	H23	0.964634
H6	O13	1.069497
H7	O11	0.987653
H8	O19	0.964948
H9	O17	0.964939
H10	O21	0.965466
O11	H15	1.035477
O11	H12	1.037671
O13	H16	0.969008
O13	H14	1.042285
O17	H18	0.964883
O19	H20	0.965515
O21	H22	0.965532

Solvation input


CPCM Dielectric	-0.14401672Eh
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	-782.16129776	Eh
Nuclear Repulsion	637.38453178	Eh
Electronic Energy	-1419.54582954	Eh
One Electron Energy	-2341.43872322	Eh
Two Electron Energy	921.89289368	Eh
Potential Energy	-1559.40332526	Eh
Kinetic Energy	777.24202750	Eh
Virial Ratio	2.00632914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.48545	-3.35224	1.13321
y	0.89833	-0.77678	0.12155
z	-0.34600	0.24354	-0.10246
μ [Debye]			2.90859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16129776	Eh
Dispersion correction	-0.0071263	Eh
Final Single Point Energy	-782.10040253	Eh
CPCM Dielectric	-0.14401672	Eh
Nuclear Repulsion	637.38453178	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF24_orca
B	-0.612775	0.050809	0.039646
F	-0.720447	-1.019191	-0.839053
F	-0.104747	-0.379272	1.265869
F	0.298463	1.009112	-0.507425
O	-1.927100	0.673699	0.166905
H	-3.117802	-0.029342	0.169967
H	1.932136	0.840729	-0.630320
H	3.758359	-1.306752	1.354786
H	3.974729	3.325213	-1.621014
H	-3.572816	-3.470027	-0.139865
O	2.915683	0.751660	-0.621822
H	3.328636	1.703452	-0.638404
O	-4.040991	-0.567003	0.155507
H	-3.870225	-1.501725	-0.269829
H	3.160556	0.273418	0.264058
H	-4.657771	-0.090231	-0.419851
O	3.900795	3.059923	-0.696094
H	4.810705	3.028629	-0.376693
O	3.430025	-0.419313	1.544289
H	2.566386	-0.560625	1.952229
O	-3.584472	-2.815251	-0.849046
H	-2.672591	-2.779034	-1.163518
H	-1.956277	1.388728	0.814367

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	1.395237
B1	O5	1.460013
B1	F2	1.388742
B1	F4	1.431079
O5	H23	0.965052
H6	O13	1.068441
H7	O11	0.987608
H8	O19	0.965019
H9	O17	0.965050
H10	O21	0.965301
O11	H15	1.036080
O11	H12	1.037648
O13	H16	0.968899
O13	H14	1.041046
O17	H18	0.964848
O19	H20	0.965534
O21	H22	0.965262

Solvation input


CPCM Dielectric	-0.14401550Eh
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	-782.16136773	Eh
Nuclear Repulsion	637.63229073	Eh
Electronic Energy	-1419.79365845	Eh
One Electron Energy	-2341.92209757	Eh
Two Electron Energy	922.12843912	Eh
Potential Energy	-1559.40947928	Eh
Kinetic Energy	777.24811155	Eh
Virial Ratio	2.00632135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.50758	-3.37470	1.13288
y	0.86069	-0.75161	0.10908
z	-0.29304	0.21745	-0.07559
μ [Debye]			2.89925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16136773	Eh
Dispersion correction	-0.0071321	Eh
Final Single Point Energy	-782.10042099	Eh
CPCM Dielectric	-0.1440155	Eh
Nuclear Repulsion	637.63229073	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF24_orca
B	-0.612775	0.050809	0.039646
F	-0.720447	-1.019191	-0.839053
F	-0.104747	-0.379272	1.265869
F	0.298463	1.009112	-0.507425
O	-1.927100	0.673699	0.166905
H	-3.117802	-0.029342	0.169967
H	1.932136	0.840729	-0.630320
H	3.758359	-1.306752	1.354786
H	3.974729	3.325213	-1.621014
H	-3.572816	-3.470027	-0.139865
O	2.915683	0.751660	-0.621822
H	3.328636	1.703452	-0.638404
O	-4.040991	-0.567003	0.155507
H	-3.870225	-1.501725	-0.269829
H	3.160556	0.273418	0.264058
H	-4.657771	-0.090231	-0.419851
O	3.900795	3.059923	-0.696094
H	4.810705	3.028629	-0.376693
O	3.430025	-0.419313	1.544289
H	2.566386	-0.560625	1.952229
O	-3.584472	-2.815251	-0.849046
H	-2.672591	-2.779034	-1.163518
H	-1.956277	1.388728	0.814367

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	1.395237
B1	O5	1.460013
B1	F2	1.388742
B1	F4	1.431079
O5	H23	0.965052
H6	O13	1.068441
H7	O11	0.987608
H8	O19	0.965019
H9	O17	0.965050
H10	O21	0.965301
O11	H15	1.036080
O11	H12	1.037648
O13	H16	0.968899
O13	H14	1.041046
O17	H18	0.964848
O19	H20	0.965534
O21	H22	0.965262

Solvation input


CPCM Dielectric	-0.14401520Eh
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	-782.16136179	Eh
Nuclear Repulsion	637.63229073	Eh
Electronic Energy	-1419.79365251	Eh
One Electron Energy	-2341.92144803	Eh
Two Electron Energy	922.12779552	Eh
Potential Energy	-1559.40901820	Eh
Kinetic Energy	777.24765641	Eh
Virial Ratio	2.00632193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.50758	-3.37491	1.13267
y	0.86069	-0.75151	0.10918
z	-0.29304	0.21750	-0.07554
μ [Debye]			2.89873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16136179	Eh
Dispersion correction	-0.0071321	Eh
Final Single Point Energy	-782.10041505	Eh
CPCM Dielectric	-0.1440152	Eh
Nuclear Repulsion	637.63229073	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498234
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