GENERAL INFO

Title: geometry_CH3_MP2_cc-pVtz_cc-pVtz_C__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469894
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 1.070694
C1 H4 1.070773
C1 H3 1.070636

Total SCF energy

Value Units
Total Energy -39.54224358 Eh
Nuclear Repulsion 10.38660854 Eh
Electronic Energy -49.92885213 Eh
One Electron Energy -72.82594934 Eh
Two Electron Energy 22.89709722 Eh
Potential Energy -79.45355559 Eh
Kinetic Energy 39.91131201 Eh
Virial Ratio 1.99075279
MP2 Energy -39.74784433 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.00069 -0.00058 0.00010
y 0.00009 -0.00002 0.00007
z -0.00073 0.00068 -0.00005
μ [Debye] 0.00035

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.54224358 Eh
Final Single Point Energy -39.75093273 Eh
Nuclear Repulsion 10.38660854 Eh
<S^2> 0.761 (expected value: 0.75)
MP2 Energy -39.74784433 Eh

Report data Creative Commons License
This HTML file Creative Commons License