GENERAL INFO

Title: C_revDSD-PBEP86-D4_2021_def2-QZVP__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469867
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 3
Charge 0

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -37.75397353248424 Eh
Nuclear Repulsion 0.00000000000000 Eh
Electronic Energy -37.75397353248424 Eh
One Electron Energy -50.45520143508483 Eh
Two Electron Energy 12.70122790260060 Eh
Potential Energy -75.30959879579106 Eh
Kinetic Energy 37.55562526330682 Eh
Virial Ratio 2.00528145298572

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

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 -37.75397353 Eh
Dispersion correction 0 Eh
Final Single Point Energy -37.75397353 Eh
Nuclear Repulsion 0 Eh
<S^2> 2.002 (expected value: 2)

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