GENERAL INFO

Title: CH2_revDSD-PBEP86_2021_def2-QZVP_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471379
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.075575
C1 H3 1.075542

Total SCF energy

Value Units
Total Energy -39.06289836454773 Eh
Nuclear Repulsion 6.17793458988132 Eh
Electronic Energy -45.24083295442904 Eh
One Electron Energy -63.97943445826999 Eh
Two Electron Energy 18.73860150384095 Eh
Potential Energy -77.86883651300082 Eh
Kinetic Energy 38.80593814845309 Eh
Virial Ratio 2.00662167256752

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.238919440 -0.144094233 0.094825207
y 0.172560723 -0.104063497 0.068497226
z -0.615400117 0.371114691 -0.244285425
μ [Debye] 0.688442875

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.06289836 Eh
Dispersion correction -0.00028298 Eh
Final Single Point Energy -39.06302602 Eh
Nuclear Repulsion 6.17793459 Eh
<S^2> 2.007 (expected value: 2)

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