GENERAL INFO

Title: CH2_c0_m1_53350286_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471749
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
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 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.106563
C1 H3 1.106567

Total SCF energy

Value Units
Total Energy -39.00681637 Eh
Nuclear Repulsion 6.17793459 Eh
Electronic Energy -45.18475096 Eh
One Electron Energy -63.89608282 Eh
Two Electron Energy 18.71133186 Eh
Potential Energy -77.78276895 Eh
Kinetic Energy 38.77595258 Eh
Virial Ratio 2.00595379

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.39028 -0.10363 0.28665
y 0.28205 -0.07475 0.20730
z -1.00589 0.26735 -0.73854
μ [Debye] 2.08145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -39.00681637 Eh
Dispersion correction -0.00028452 Eh
Final Single Point Energy -39.03161404 Eh
Nuclear Repulsion 6.17793459 Eh

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