GENERAL INFO

Title: CH2_r2SCAN-3C_def2-QZVP_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471376
Program: Orca 5.0.4 - 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 1.065347
C1 H3 1.065348

Total SCF energy

Value Units
Total Energy -39.05411255 Eh
Nuclear Repulsion 6.21099667 Eh
Electronic Energy -45.26510922 Eh
One Electron Energy -64.04839919 Eh
Two Electron Energy 18.78328997 Eh
Potential Energy -77.84883666 Eh
Kinetic Energy 38.79472410 Eh
Virial Ratio 2.00668618

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00001 0.00000 -0.00001
y -0.00002 0.00001 -0.00001
z -0.00000 0.00000 -0.00000
μ [Debye] 0.00003

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.05411255 Eh
Dispersion correction -0.00028161 Eh
Final Single Point Energy -39.05385804 Eh
Nuclear Repulsion 6.21099667 Eh
<S^2> 2.015 (expected value: 2)

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