/hia Hbf3_-1_1

Title:	/hia Hbf3_-1_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4528
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	HBF3
Calculation type:	Geometry optimization
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

5
/hia Hbf3_-1_1
B	0.664710	-1.561895	-0.690029
F	1.587305	-0.790905	-1.469789
F	-0.404937	-1.980272	-1.547045
F	0.118054	-0.711436	0.325808
H	1.229151	-2.541565	-0.184451

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	F4	1.433192
B1	F3	1.433060
B1	F2	1.433050
B1	H5	1.238530

Solvation input


CPCM Dielectric	-0.08790335Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
B	2.3040
F	1.7640
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-325.43341422	Eh
Nuclear Repulsion	114.83698464	Eh
Electronic Energy	-440.27039886	Eh
One Electron Energy	-689.95989754	Eh
Two Electron Energy	249.68949868	Eh
Potential Energy	-649.88511058	Eh
Kinetic Energy	324.45169636	Eh
Virial Ratio	2.00302578

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.69630	-0.77220	-0.07590
y	-1.20833	1.33943	0.13110
z	0.62360	-0.69122	-0.06762
μ [Debye]			0.42167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-325.43341422	Eh
CPCM Dielectric	-0.08790335	Eh
Nuclear Repulsion	114.83698464	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License