GENERAL INFO

Title: C_c-4_m1_53350262_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471745
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C
Calculation type: Single point
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -35.58223063 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -35.58223063 Eh
One Electron Energy -58.70699733 Eh
Two Electron Energy 23.12476669 Eh
Potential Energy -73.31557660 Eh
Kinetic Energy 37.73334597 Eh
Virial Ratio 1.94299166

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000
z 0.00000 0.00001 0.00001
μ [Debye] 0.00001

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -35.58223063 Eh
Dispersion correction 0 Eh
Final Single Point Energy -35.58223063 Eh
Nuclear Repulsion 0 Eh

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