/6H2O/6Agua-BF3/basicity/water CONF109

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF109_orca
B	0.429651	-0.313511	0.679060
F	0.155889	0.897916	-0.026961
F	-0.530620	-0.457627	1.679483
F	0.355218	-1.372288	-0.218596
O	1.772458	-0.278745	1.244455
H	-1.384521	1.248854	-0.535148
H	2.904860	-0.683056	0.582892
H	2.154845	-1.541566	-2.284230
H	-2.705845	4.065775	0.268538
H	-2.715616	-1.118856	0.759254
O	3.788853	-1.012128	0.072455
H	4.107413	-1.811679	0.518553
O	-2.338650	1.319299	-0.777970
H	-2.740149	2.167305	-0.328562
H	3.529889	-1.278860	-0.897761
H	-2.804271	0.481151	-0.380307
O	-3.353464	3.350476	0.284538
H	-4.066029	3.644633	-0.293571
O	3.116740	-1.618878	-2.268442
H	3.295326	-2.555772	-2.410268
O	-3.406880	-0.728592	0.209595
H	-4.079764	-0.432619	0.834100
H	1.944724	0.487512	1.804989

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	1.428624
B1	O5	1.457399
B1	F4	1.390085
B1	F3	1.394179
O5	H23	0.964896
H6	O13	0.987060
H7	O11	1.072510
H8	O19	0.965126
H9	O17	0.965049
H10	O21	0.965545
O11	H15	1.039003
O11	H12	0.969415
O13	H14	1.040328
O13	H16	1.037994
O17	H18	0.963580
O19	H20	0.964250
O21	H22	0.964562

Solvation input


CPCM Dielectric	-0.14801578Eh
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	-782.16204347	Eh
Nuclear Repulsion	651.30882651	Eh
Electronic Energy	-1433.47086998	Eh
One Electron Energy	-2368.75719525	Eh
Two Electron Energy	935.28632527	Eh
Potential Energy	-1559.42560879	Eh
Kinetic Energy	777.26356532	Eh
Virial Ratio	2.00630221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.46458	2.16867	-0.29591
y	3.71730	-2.64705	1.07025
z	-4.69087	4.25201	-0.43886
μ [Debye]			3.03486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16204347	Eh
Dispersion correction	-0.00744942	Eh
Final Single Point Energy	-782.10018385	Eh
CPCM Dielectric	-0.14801578	Eh
Nuclear Repulsion	651.30882651	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF109_orca
B	0.431955	-0.314113	0.675895
F	0.155489	0.897152	-0.031201
F	-0.532204	-0.462013	1.673692
F	0.363597	-1.372248	-0.221682
O	1.774036	-0.275296	1.245714
H	-1.388417	1.241836	-0.534748
H	2.907763	-0.679943	0.584558
H	2.156402	-1.544032	-2.285961
H	-2.702141	4.067896	0.273481
H	-2.722458	-1.119939	0.759879
O	3.790762	-1.009729	0.072908
H	4.112200	-1.806685	0.521314
O	-2.341602	1.316754	-0.780586
H	-2.738401	2.167085	-0.332706
H	3.529373	-1.280910	-0.895446
H	-2.810913	0.480374	-0.383071
O	-3.348056	3.351001	0.284874
H	-4.063195	3.652983	-0.288192
O	3.118572	-1.620131	-2.267384
H	3.294878	-2.557846	-2.411754
O	-3.414604	-0.729423	0.211141
H	-4.086126	-0.434899	0.838443
H	1.943030	0.490799	1.807016

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	1.429539
B1	O5	1.458555
B1	F4	1.389233
B1	F3	1.395377
O5	H23	0.964635
H6	O13	0.987224
H7	O11	1.072489
H8	O19	0.965353
H9	O17	0.965026
H10	O21	0.965755
O11	H15	1.039025
O11	H12	0.969293
O13	H14	1.039764
O13	H16	1.038173
O17	H18	0.964895
O19	H20	0.965006
O21	H22	0.964984

Solvation input


CPCM Dielectric	-0.14785995Eh
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	-782.16201389	Eh
Nuclear Repulsion	651.05148697	Eh
Electronic Energy	-1433.21350086	Eh
One Electron Energy	-2368.25751505	Eh
Two Electron Energy	935.04401419	Eh
Potential Energy	-1559.41139003	Eh
Kinetic Energy	777.24937614	Eh
Virial Ratio	2.00632054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.48740	2.18390	-0.30351
y	3.72972	-2.65583	1.07389
z	-4.65115	4.22744	-0.42371
μ [Debye]			3.03411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16201389	Eh
Dispersion correction	-0.0074426	Eh
Final Single Point Energy	-782.10019845	Eh
CPCM Dielectric	-0.14785995	Eh
Nuclear Repulsion	651.05148697	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF109_orca
B	0.431955	-0.314113	0.675895
F	0.155489	0.897152	-0.031201
F	-0.532204	-0.462013	1.673692
F	0.363597	-1.372248	-0.221682
O	1.774036	-0.275296	1.245714
H	-1.388417	1.241836	-0.534748
H	2.907763	-0.679943	0.584558
H	2.156402	-1.544032	-2.285961
H	-2.702141	4.067896	0.273481
H	-2.722458	-1.119939	0.759879
O	3.790762	-1.009729	0.072908
H	4.112200	-1.806685	0.521314
O	-2.341602	1.316754	-0.780586
H	-2.738401	2.167085	-0.332706
H	3.529373	-1.280910	-0.895446
H	-2.810913	0.480374	-0.383071
O	-3.348056	3.351001	0.284874
H	-4.063195	3.652983	-0.288192
O	3.118572	-1.620131	-2.267384
H	3.294878	-2.557846	-2.411754
O	-3.414604	-0.729423	0.211141
H	-4.086126	-0.434899	0.838443
H	1.943030	0.490799	1.807016

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	1.429539
B1	O5	1.458555
B1	F4	1.389233
B1	F3	1.395377
O5	H23	0.964635
H6	O13	0.987224
H7	O11	1.072489
H8	O19	0.965353
H9	O17	0.965026
H10	O21	0.965755
O11	H15	1.039025
O11	H12	0.969293
O13	H14	1.039764
O13	H16	1.038173
O17	H18	0.964895
O19	H20	0.965006
O21	H22	0.964984

Solvation input


CPCM Dielectric	-0.14786061Eh
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	-782.16205151	Eh
Nuclear Repulsion	651.05148697	Eh
Electronic Energy	-1433.21353849	Eh
One Electron Energy	-2368.25971632	Eh
Two Electron Energy	935.04617783	Eh
Potential Energy	-1559.41395115	Eh
Kinetic Energy	777.25189964	Eh
Virial Ratio	2.00631732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.48740	2.18426	-0.30314
y	3.72972	-2.65586	1.07386
z	-4.65115	4.22738	-0.42377
μ [Debye]			3.03387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16205151	Eh
Dispersion correction	-0.0074426	Eh
Final Single Point Energy	-782.10023608	Eh
CPCM Dielectric	-0.14786061	Eh
Nuclear Repulsion	651.05148697	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF109_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498179
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

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