GENERAL INFO

Title: Ni_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451578
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: Ni
Calculation type: Single point
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 2

Bond distances

Atom1 Atom2 Distance

Solvation input

CPCM Dielectric -0.52661431761071Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Ni 1.9560

Total SCF energy

Value Units
Total Energy -1507.77386541367878 Eh
Nuclear Repulsion 0.00000000000000 Eh
Electronic Energy -1507.24725155162355 Eh
One Electron Energy -2072.54798888178402 Eh
Two Electron Energy 565.30073733016047 Eh
Potential Energy -3012.85318114028814 Eh
Kinetic Energy 1505.07931572660937 Eh
Virial Ratio 2.00179030411149

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 0.000000005 0.000000005
y 0.000000000 0.000000053 0.000000053
z 0.000000000 0.000000021 0.000000021
μ [Debye] 0.000000145

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1507.77386541 Eh
Dispersion correction 0 Eh
Final Single Point Energy -1507.77386541 Eh
CPCM Dielectric -0.52661432 Eh
Nuclear Repulsion 0 Eh
<S^2> 2.001 (expected value: 2)

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