GENERAL INFO

Title: CH_c+1_m3_53350408_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471794
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Geometry optimization
Method: DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H2 1.131687

Total SCF energy

Value Units
Total Energy -38.03841262 Eh
Nuclear Repulsion 2.83348254 Eh
Electronic Energy -40.87189515 Eh
One Electron Energy -53.65032148 Eh
Two Electron Energy 12.77842633 Eh
Potential Energy -75.98516176 Eh
Kinetic Energy 37.94674914 Eh
Virial Ratio 2.00241558

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.97952 0.55160 -0.42791
y 0.00000 0.00000 0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 1.08767

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.03841262 Eh
Dispersion correction -0.0000415 Eh
Final Single Point Energy -38.03838894 Eh
Nuclear Repulsion 2.83348254 Eh
<S^2> 2.002 (expected value: 2)

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