GENERAL INFO

Title: CH3_revDSD-PBEP86-D4_2021_def2-QZVP_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471460
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: CH3
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.076731

Total SCF energy

Value Units
Total Energy -39.71025707046534 Eh
Nuclear Repulsion 10.38660854345507 Eh
Electronic Energy -50.09686561392041 Eh
One Electron Energy -72.86281287382604 Eh
Two Electron Energy 22.76594725990564 Eh
Potential Energy -79.49924371334126 Eh
Kinetic Energy 39.78898664287593 Eh
Virial Ratio 1.99802132250521

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000779602 -0.000605930 0.000173671
y -0.000331773 0.000088902 -0.000242871
z -0.000682977 0.000556770 -0.000126208
μ [Debye] 0.000823936

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.71025707 Eh
Dispersion correction -0.00048196 Eh
Final Single Point Energy -39.7481293 Eh
Nuclear Repulsion 10.38660854 Eh
<S^2> 0.755 (expected value: 0.75)

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