/6H2O/6Agua-BF3/basicity/gas CONF30

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF30_orca
B	-0.451263	0.004753	-0.504359
F	0.078958	-0.752078	0.522238
F	-1.414180	0.865880	-0.039632
F	0.565044	0.720733	-1.182158
O	-1.024922	-0.961760	-1.517726
H	-1.940398	-1.566751	-1.208601
H	1.998591	0.950085	-0.571220
H	1.878390	-1.056246	1.748745
H	4.014282	3.864306	0.379063
H	-4.907095	-0.406692	0.952651
O	2.865824	1.008156	-0.086869
H	3.025721	1.952771	0.264291
O	-2.974777	-2.172168	-0.841105
H	-3.445691	-1.652207	-0.118459
H	2.875796	0.296338	0.666593
H	-2.820634	-3.069319	-0.526976
O	3.262453	3.370222	0.718450
H	3.108529	3.663854	1.620536
O	2.775102	-0.700382	1.732490
H	3.379480	-1.448762	1.707215
O	-3.998985	-0.715614	1.011703
H	-3.445795	0.065787	1.115110
H	-1.131501	-0.593460	-2.403648

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	1.381242
B1	F3	1.372851
B1	O5	1.513322
B1	F4	1.415952
O5	H6	1.140030
O5	H23	0.965330
H6	O13	1.253604
H7	O11	0.995018
H8	O19	0.964881
H9	O17	0.961535
H10	O21	0.961033
O11	H12	1.020381
O11	H15	1.036576
O13	H16	0.962973
O13	H14	1.007143
O17	H18	0.961078
O19	H20	0.962281
O21	H22	0.962964

Total SCF energy

	Value	Units
Total Energy	-782.04922807	Eh
Nuclear Repulsion	655.25458517	Eh
Electronic Energy	-1437.30381324	Eh
One Electron Energy	-2376.24142087	Eh
Two Electron Energy	938.93760762	Eh
Potential Energy	-1559.38415560	Eh
Kinetic Energy	777.33492753	Eh
Virial Ratio	2.00606470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.61765	-2.44894	1.16871
y	-0.54225	0.84506	0.30282
z	4.38719	-3.53941	0.84778
μ [Debye]			3.74975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04922807	Eh
Dispersion correction	-0.00741652	Eh
Final Single Point Energy	-781.98491788	Eh
Nuclear Repulsion	655.25458517	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF30_orca
B	-0.450128	0.004417	-0.503626
F	0.081462	-0.751793	0.522235
F	-1.412131	0.865255	-0.038422
F	0.565209	0.720304	-1.182492
O	-1.024427	-0.962386	-1.516064
H	-1.939349	-1.567628	-1.205979
H	1.998815	0.950413	-0.571301
H	1.876950	-1.054713	1.745289
H	4.014845	3.864672	0.379912
H	-4.908083	-0.407150	0.952287
O	2.866024	1.008949	-0.086868
H	3.026357	1.953409	0.263788
O	-2.974894	-2.172815	-0.841398
H	-3.447073	-1.651929	-0.120222
H	2.876602	0.297972	0.667400
H	-2.820834	-3.069232	-0.525786
O	3.262971	3.370734	0.718805
H	3.108345	3.664401	1.620737
O	2.774686	-0.700924	1.731281
H	3.376761	-1.450935	1.705245
O	-3.999821	-0.715365	1.010737
H	-3.447410	0.066244	1.114596
H	-1.131943	-0.594454	-2.401817

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	1.380881
B1	F3	1.372190
B1	O5	1.513129
B1	F4	1.415720
O5	H6	1.139979
O5	H23	0.965138
H6	O13	1.253604
H7	O11	0.995064
H8	O19	0.965035
H9	O17	0.961321
H10	O21	0.960912
O11	H12	1.020133
O11	H15	1.036591
O13	H16	0.962761
O13	H14	1.007159
O17	H18	0.961057
O19	H20	0.962127
O21	H22	0.962734

Total SCF energy

	Value	Units
Total Energy	-782.04927505	Eh
Nuclear Repulsion	655.32081113	Eh
Electronic Energy	-1437.37008618	Eh
One Electron Energy	-2376.36817275	Eh
Two Electron Energy	938.99808656	Eh
Potential Energy	-1559.39006497	Eh
Kinetic Energy	777.34078992	Eh
Virial Ratio	2.00605717

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.60245	-2.44205	1.16040
y	-0.53896	0.84350	0.30454
z	4.38394	-3.53660	0.84734
μ [Debye]			3.73330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04927505	Eh
Dispersion correction	-0.00741755	Eh
Final Single Point Energy	-781.98491865	Eh
Nuclear Repulsion	655.32081113	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF30_orca
B	-0.450128	0.004417	-0.503626
F	0.081462	-0.751793	0.522235
F	-1.412131	0.865255	-0.038422
F	0.565209	0.720304	-1.182492
O	-1.024427	-0.962386	-1.516064
H	-1.939349	-1.567628	-1.205979
H	1.998815	0.950413	-0.571301
H	1.876950	-1.054713	1.745289
H	4.014845	3.864672	0.379912
H	-4.908083	-0.407150	0.952287
O	2.866024	1.008949	-0.086868
H	3.026357	1.953409	0.263788
O	-2.974894	-2.172815	-0.841398
H	-3.447073	-1.651929	-0.120222
H	2.876602	0.297972	0.667400
H	-2.820834	-3.069232	-0.525786
O	3.262971	3.370734	0.718805
H	3.108345	3.664401	1.620737
O	2.774686	-0.700924	1.731281
H	3.376761	-1.450935	1.705245
O	-3.999821	-0.715365	1.010737
H	-3.447410	0.066244	1.114596
H	-1.131943	-0.594454	-2.401817

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	1.380881
B1	F3	1.372190
B1	O5	1.513129
B1	F4	1.415720
O5	H6	1.139979
O5	H23	0.965138
H6	O13	1.253604
H7	O11	0.995064
H8	O19	0.965035
H9	O17	0.961321
H10	O21	0.960912
O11	H12	1.020133
O11	H15	1.036591
O13	H16	0.962761
O13	H14	1.007159
O17	H18	0.961057
O19	H20	0.962127
O21	H22	0.962734

Total SCF energy

	Value	Units
Total Energy	-782.04926317	Eh
Nuclear Repulsion	655.32081113	Eh
Electronic Energy	-1437.37007430	Eh
One Electron Energy	-2376.36744676	Eh
Two Electron Energy	938.99737246	Eh
Potential Energy	-1559.38927398	Eh
Kinetic Energy	777.34001082	Eh
Virial Ratio	2.00605816

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.60245	-2.44204	1.16040
y	-0.53896	0.84347	0.30451
z	4.38394	-3.53656	0.84738
μ [Debye]			3.73335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04926317	Eh
Dispersion correction	-0.00741755	Eh
Final Single Point Energy	-781.98490677	Eh
Nuclear Repulsion	655.32081113	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498397
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results