GENERAL INFO

Title: geometry_CH3_MP2_DEF2-QZVPP__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469897
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 1.071134
C1 H4 1.071229
C1 H3 1.071078

Total SCF energy

Value Units
Total Energy -39.54582375 Eh
Nuclear Repulsion 10.38660854 Eh
Electronic Energy -49.93243230 Eh
One Electron Energy -72.82568231 Eh
Two Electron Energy 22.89325002 Eh
Potential Energy -79.47083882 Eh
Kinetic Energy 39.92501507 Eh
Virial Ratio 1.99050241
MP2 Energy -39.76994627 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.00140 -0.00101 0.00039
y -0.00162 0.00084 -0.00078
z -0.00112 0.00104 -0.00008
μ [Debye] 0.00222

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.54582375 Eh
Final Single Point Energy -39.77307428 Eh
Nuclear Repulsion 10.38660854 Eh
<S^2> 0.761 (expected value: 0.75)
MP2 Energy -39.76994627 Eh

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