GENERAL INFO

Title: CH3_BP86_def2-TZVP__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469639
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH3
Calculation type: Single point
Method: DFT ( BP86 )

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 1.076786
C1 H4 1.076839
C1 H3 1.076757

Total SCF energy

Value Units
Total Energy -39.85194716 Eh
Nuclear Repulsion 9.69707837 Eh
Electronic Energy -49.54902553 Eh
One Electron Energy -71.70381454 Eh
Two Electron Energy 22.15478901 Eh
Potential Energy -79.51231767 Eh
Kinetic Energy 39.66037051 Eh
Virial Ratio 2.00483043

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00109 -0.00082 0.00026
y -0.00106 0.00057 -0.00049
z -0.00070 0.00053 -0.00016
μ [Debye] 0.00147

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.85194716 Eh
Final Single Point Energy -39.85194716 Eh
Nuclear Repulsion 9.69707837 Eh
<S^2> 0.754 (expected value: 0.75)

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