GENERAL INFO

Title: CH3_revDSD-PBEP86-D4_2021_def2-TZVP__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469081
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: CH3
Calculation type: Single point
Method: DFT ( revDSD-PBEP86-D4/2021 )

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 1.076782
C1 H4 1.076865
C1 H3 1.076733

Total SCF energy

Value Units
Total Energy -39.68141780543902 Eh
Nuclear Repulsion 9.69708078990815 Eh
Electronic Energy -49.37849299048803 Eh
One Electron Energy -71.65166615042898 Eh
Two Electron Energy 22.27317315994095 Eh
Potential Energy -79.25448916540790 Eh
Kinetic Energy 39.57307135996888 Eh
Virial Ratio 2.00273788315505
MP2 Energy -39.77341403 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000779609 -0.000609922 0.000169687
y -0.000331772 0.000099659 -0.000232113
z -0.000682971 0.000591346 -0.000091625
μ [Debye] 0.000767040

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.68141781 Eh
Dispersion correction -0.00048037 Eh
Final Single Point Energy -39.7738944 Eh
Nuclear Repulsion 9.69708079 Eh
<S^2> 0.758 (expected value: 0.75)
MP2 Energy -39.77341403 Eh

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