GENERAL INFO

Title: geometry_CH3_MP2_def2-SVP__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469900
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH3
Calculation type: Geometry optimization
Method: MP2

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 1.084932
C1 H4 1.084937
C1 H3 1.085049

Total SCF energy

Value Units
Total Energy -39.49244320 Eh
Nuclear Repulsion 10.38660854 Eh
Electronic Energy -49.87905174 Eh
One Electron Energy -72.73001629 Eh
Two Electron Energy 22.85096455 Eh
Potential Energy -79.15237739 Eh
Kinetic Energy 39.65993419 Eh
Virial Ratio 1.99577682
MP2 Energy -39.65846564 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.00151 -0.00117 0.00034
y -0.00369 0.00243 -0.00127
z -0.00146 0.00057 -0.00089
μ [Debye] 0.00403

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.4924432 Eh
Final Single Point Energy -39.66245213 Eh
Nuclear Repulsion 10.38660854 Eh
<S^2> 0.761 (expected value: 0.75)
MP2 Energy -39.65846564 Eh

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