GENERAL INFO

Title: CH_B3LYP_def2-QZVP_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471555
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Single point
Method: DFT ( B3LYP )

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 1.120551

Total SCF energy

Value Units
Total Energy -38.47497936 Eh
Nuclear Repulsion 2.83348254 Eh
Electronic Energy -41.30846190 Eh
One Electron Energy -56.66397802 Eh
Two Electron Energy 15.35551612 Eh
Potential Energy -76.79840936 Eh
Kinetic Energy 38.32343000 Eh
Virial Ratio 2.00395448

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.96988 0.38493 -0.58495
y 0.00000 -0.00000 -0.00000
z 0.00000 0.00000 0.00000
μ [Debye] 1.48683

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.47497936 Eh
Final Single Point Energy -38.47497936 Eh
Nuclear Repulsion 2.83348254 Eh
<S^2> 0.753 (expected value: 0.75)

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