GENERAL INFO

Title: CH_c+1_m1_53350276_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471788
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
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 1.122831

Total SCF energy

Value Units
Total Energy -37.97927272 Eh
Nuclear Repulsion 2.83348254 Eh
Electronic Energy -40.81275526 Eh
One Electron Energy -53.54076920 Eh
Two Electron Energy 12.72801394 Eh
Potential Energy -75.78270315 Eh
Kinetic Energy 37.80343042 Eh
Virial Ratio 2.00465149

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.97185 0.24441 -0.72744
y 0.00000 -0.00000 -0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 1.84901

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -37.97927272 Eh
Dispersion correction -0.00013893 Eh
Final Single Point Energy -37.97907658 Eh
Nuclear Repulsion 2.83348254 Eh

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