GENERAL INFO

Title: /hia hydride
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4518
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: H
Calculation type: Single point
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance

Solvation input

CPCM Dielectric -0.13840551Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
H 1.3200

Total SCF energy

Value Units
Total Energy -0.64495021 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -0.64495021 Eh
One Electron Energy -0.94842499 Eh
Two Electron Energy 0.30347478 Eh
Potential Energy -1.27989889 Eh
Kinetic Energy 0.63494868 Eh
Virial Ratio 2.01575172

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y 0.00000 -0.00000 -0.00000
z 0.00000 0.00000 0.00000
μ [Debye] 0.00000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -0.64495021 Eh
CPCM Dielectric -0.13840551 Eh
Nuclear Repulsion 0 Eh

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