GENERAL INFO

Title: CH_revDSD-PBEP86-D4_2021_def2-TZVP__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469358
Program: Orca 6.0.0 - 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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.120530

Total SCF energy

Value Units
Total Energy -38.38279221098833 Eh
Nuclear Repulsion 2.86816915067751 Eh
Electronic Energy -41.25096136166584 Eh
One Electron Energy -56.70596917590437 Eh
Two Electron Energy 15.45500781423853 Eh
Potential Energy -76.56654009482796 Eh
Kinetic Energy 38.18374788383962 Eh
Virial Ratio 2.00521280225698

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.969860869 0.353382511 -0.616478358
y 0.000000000 0.000000000 0.000000000
z 0.000000000 -0.000000000 -0.000000000
μ [Debye] 1.566963457

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.38279221 Eh
Dispersion correction -0.00013892 Eh
Final Single Point Energy -38.38271271 Eh
Nuclear Repulsion 2.86816915 Eh
<S^2> 0.753 (expected value: 0.75)

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