GENERAL INFO

Title: C_c+3_m2_53165194_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471741
Program: Orca 6.0.0 - 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 2
Charge 3

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -34.68925434450529 Eh
Nuclear Repulsion 0.00000000000000 Eh
Electronic Energy -34.68925434450529 Eh
One Electron Energy -40.10792792579838 Eh
Two Electron Energy 5.41867358129309 Eh
Potential Energy -69.27353685552566 Eh
Kinetic Energy 34.58428251102037 Eh
Virial Ratio 2.00303524681917

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
3

Dipole moment SCF

NUC ELEC TOTAL
x -0.000000000 -0.000000000 -0.000000000
y 0.000000000 0.000000000 0.000000000
z -0.000000000 -0.000000000 -0.000000000
μ [Debye] 0.000000000

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -34.68925434 Eh
Dispersion correction 0 Eh
Final Single Point Energy -34.68925434 Eh
Nuclear Repulsion 0 Eh
<S^2> 0.75 (expected value: 0.75)

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