GENERAL INFO

Title: CH3_c+1_m1_53350289_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471773
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 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H2 1.086441
C1 H4 1.086466
C1 H3 1.086503

Total SCF energy

Value Units
Total Energy -39.33937115 Eh
Nuclear Repulsion 10.38660854 Eh
Electronic Energy -49.72597969 Eh
One Electron Energy -69.25442859 Eh
Two Electron Energy 19.52844890 Eh
Potential Energy -78.85336551 Eh
Kinetic Energy 39.51399436 Eh
Virial Ratio 1.99558072

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00027 -0.00026 0.00001
y -0.00006 0.00007 0.00001
z -0.00017 0.00001 -0.00016
μ [Debye] 0.00040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -39.33937115 Eh
Dispersion correction -0.00048175 Eh
Final Single Point Energy -39.38151132 Eh
Nuclear Repulsion 10.38660854 Eh

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