GENERAL INFO

Title: CH3_revDSD-PBEP86-D3BJ_2021_def2-QZVP_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471459
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: CH3
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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.076782
C1 H4 1.076865
C1 H3 1.076733

Total SCF energy

Value Units
Total Energy -39.68462450124762 Eh
Nuclear Repulsion 9.69708078990815 Eh
Electronic Energy -49.38174670151743 Eh
One Electron Energy -71.65416454659079 Eh
Two Electron Energy 22.27241784507336 Eh
Potential Energy -79.25868556958088 Eh
Kinetic Energy 39.57406106833326 Eh
Virial Ratio 2.00279383590993
MP2 Energy -39.78927438 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000779609 -0.000581394 0.000198216
y -0.000331772 0.000072266 -0.000259507
z -0.000682971 0.000704251 0.000021279
μ [Debye] 0.000831778

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.6846245 Eh
Dispersion correction -0.00059911 Eh
Final Single Point Energy -39.78987349 Eh
Nuclear Repulsion 9.69708079 Eh
<S^2> 0.758 (expected value: 0.75)
MP2 Energy -39.78927438 Eh

Report data Creative Commons License
This HTML file Creative Commons License