GENERAL INFO

Title: C_1_R_1_1_R_1_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486920
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
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 2

Bond distances

Atom1 Atom2 Distance
C1 H3 1.164610
C1 H2 1.164551

Total SCF energy

Value Units
Total Energy -37.87755346 Eh
Nuclear Repulsion 5.67826030 Eh
Electronic Energy -43.55581377 Eh
One Electron Energy -56.24136047 Eh
Two Electron Energy 12.68554670 Eh
Potential Energy -75.62986384 Eh
Kinetic Energy 37.75231038 Eh
Virial Ratio 2.00331749

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00005 0.00002 0.00007
y -0.00184 0.00105 -0.00079
z 0.00000 -0.00000 0.00000
μ [Debye] 0.00202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -37.87755346 Eh
Dispersion correction -0.00028009 Eh
Final Single Point Energy -37.87703305 Eh
Nuclear Repulsion 5.6782603 Eh

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