GENERAL INFO

Title: CH2_r2SCAN-3C_def2-QZVP_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471378
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Single point
Method: DFT ( r2SCAN-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 1.065347

Total SCF energy

Value Units
Total Energy -39.14067913 Eh
Nuclear Repulsion 6.20897510 Eh
Electronic Energy -45.34965424 Eh
One Electron Energy -64.07251988 Eh
Two Electron Energy 18.72286564 Eh
Potential Energy -78.11336579 Eh
Kinetic Energy 38.97268665 Eh
Virial Ratio 2.00431052

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

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

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.14067913 Eh
Dispersion correction -0.0001206 Eh
Final Single Point Energy -39.14040899 Eh
Nuclear Repulsion 6.2089751 Eh
<S^2> 2.015 (expected value: 2)

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