GENERAL INFO

Title: C_revDSD-PBEP86_2021_def2-QZVP__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469424
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: C
Calculation type: Single point
Method: DFT ( revDSD-PBEP86/2021 )

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 -37.74947005632124 Eh
Nuclear Repulsion 0.00000000000000 Eh
Electronic Energy -37.74946996942318 Eh
One Electron Energy -50.45270880347994 Eh
Two Electron Energy 12.70323883405676 Eh
Potential Energy -75.44571213629550 Eh
Kinetic Energy 37.69624207997427 Eh
Virial Ratio 2.00141202341162
MP2 Energy -37.80136853 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000000084 -0.000000084
y 0.000000000 0.000000053 0.000000053
z 0.000000000 -0.000000192 -0.000000192
μ [Debye] 0.000000549

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -37.74947006 Eh
Final Single Point Energy -37.80136853 Eh
Nuclear Repulsion 0 Eh
<S^2> 2.007 (expected value: 2)
MP2 Energy -37.80136853 Eh

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