GENERAL INFO

Title: CH3_B3LYP_def2-QZVP_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471403
Program: Orca 5.0.4 - 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 1.076786
C1 H4 1.076839
C1 H3 1.076756

Total SCF energy

Value Units
Total Energy -39.71025539 Eh
Nuclear Repulsion 10.38660854 Eh
Electronic Energy -50.09686393 Eh
One Electron Energy -72.86282177 Eh
Two Electron Energy 22.76595784 Eh
Potential Energy -79.49922311 Eh
Kinetic Energy 39.78896772 Eh
Virial Ratio 1.99802175

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00109 -0.00082 0.00026
y -0.00106 0.00050 -0.00055
z -0.00070 0.00045 -0.00025
μ [Debye] 0.00168

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.71025539 Eh
Dispersion correction -0.00048196 Eh
Final Single Point Energy -39.74812775 Eh
Nuclear Repulsion 10.38660854 Eh
<S^2> 0.755 (expected value: 0.75)

Report data Creative Commons License
This HTML file Creative Commons License