GENERAL INFO

Title: CH_c0_m4_53166261_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471782
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 4
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.083969

Total SCF energy

Value Units
Total Energy -38.36497174 Eh
Nuclear Repulsion 2.83348254 Eh
Electronic Energy -41.19845428 Eh
One Electron Energy -56.66215633 Eh
Two Electron Energy 15.46370205 Eh
Potential Energy -76.47021857 Eh
Kinetic Energy 38.10524683 Eh
Virial Ratio 2.00681599

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.93822 0.64674 -0.29147
y 0.00000 0.00000 0.00000
z 0.00000 0.00000 0.00000
μ [Debye] 0.74087

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.36497174 Eh
Dispersion correction -0.00013885 Eh
Final Single Point Energy -38.3655944 Eh
Nuclear Repulsion 2.83348254 Eh
<S^2> 3.752 (expected value: 3.75)

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