GENERAL INFO

Title: C_revDSD-PBEP86-D4_2021_def2-TZVP__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469439
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: C
Calculation type: Single point
Method: DFT ( revDSD-PBEP86-D4/2021 )

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 -37.74820534588824 Eh
Nuclear Repulsion 0.00000000000000 Eh
Electronic Energy -37.74820514937038 Eh
One Electron Energy -50.45357106849019 Eh
Two Electron Energy 12.70536591911982 Eh
Potential Energy -75.44802788885903 Eh
Kinetic Energy 37.69982254297079 Eh
Virial Ratio 2.00128336951354
MP2 Energy -37.79493203 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 0.000000585 0.000000585
y 0.000000000 0.000000426 0.000000426
z 0.000000000 0.000000483 0.000000483
μ [Debye] 0.000002212

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -37.74820535 Eh
Dispersion correction 0 Eh
Final Single Point Energy -37.79493203 Eh
Nuclear Repulsion 0 Eh
<S^2> 2.007 (expected value: 2)
MP2 Energy -37.79493203 Eh

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