/fia Fboh3_-1_1

Title:	/fia Fboh3_-1_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4552
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	H3BFO3
Calculation type:	Geometry optimization
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

8
/fia Fboh3_-1_1
B	2.520068	-4.194423	-0.557250
F	1.380347	-3.236409	-0.558434
O	3.199529	-4.013111	0.752915
H	2.709854	-3.344345	1.257600
O	2.014623	-5.557845	-0.751291
H	1.602629	-5.846053	0.078671
O	3.404375	-3.914486	-1.691988
H	3.919889	-3.119704	-1.482055

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	1.488877
B1	O3	1.486968
B1	O5	1.466985
B1	O7	1.465604
O3	H4	0.970431
O5	H6	0.970381
O7	H8	0.970312

Solvation input


CPCM Dielectric	-0.10102354Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
B	2.3040
F	1.7640
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-352.65875472	Eh
Nuclear Repulsion	181.83226941	Eh
Electronic Energy	-534.49102413	Eh
One Electron Energy	-858.29300263	Eh
Two Electron Energy	323.80197850	Eh
Potential Energy	-704.01084599	Eh
Kinetic Energy	351.35209127	Eh
Virial Ratio	2.00371896

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.76109	-1.91171	-0.15062
y	-0.70352	1.43475	0.73123
z	1.41472	-0.32314	1.09159
μ [Debye]			3.36146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-352.65875472	Eh
Final Single Point Energy	-352.666403
CPCM Dielectric	-0.10102354	Eh
Nuclear Repulsion	181.83226941	Eh

Report data

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