GENERAL INFO

Title: CH_r2SCAN-3C_def2-QZVP__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469831
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Single point
Method: DFT ( r2SCAN-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 1.120554

Total SCF energy

Value Units
Total Energy -38.46439712 Eh
Nuclear Repulsion 2.83347640 Eh
Electronic Energy -41.29787352 Eh
One Electron Energy -56.65327653 Eh
Two Electron Energy 15.35540301 Eh
Potential Energy -76.78899493 Eh
Kinetic Energy 38.32459781 Eh
Virial Ratio 2.00364777

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.21789 0.08719 -0.13069
y 0.37883 -0.15165 0.22718
z -0.86584 0.34629 -0.51955
μ [Debye] 1.47910

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.46439712 Eh
Dispersion correction -0.00005327 Eh
Final Single Point Energy -38.46431756 Eh
Nuclear Repulsion 2.8334764 Eh
<S^2> 0.754 (expected value: 0.75)

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