GENERAL INFO

Title: CH_revDSD-PBEP86-D3BJ_2021_def2-QZVP_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471607
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.120531

Total SCF energy

Value Units
Total Energy -38.38291156955994 Eh
Nuclear Repulsion 2.83348253795196 Eh
Electronic Energy -41.21639410751190 Eh
One Electron Energy -56.64160904606002 Eh
Two Electron Energy 15.42521493854812 Eh
Potential Energy -76.55109009609127 Eh
Kinetic Energy 38.16817852653134 Eh
Virial Ratio 2.00562597041091

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.969861210 0.353385804 -0.616475406
y 0.000000000 -0.000000000 -0.000000000
z 0.000000000 0.000000000 0.000000000
μ [Debye] 1.566955953

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.38291157 Eh
Dispersion correction -0.00013892 Eh
Final Single Point Energy -38.38271252 Eh
Nuclear Repulsion 2.83348254 Eh
<S^2> 0.753 (expected value: 0.75)

Report data Creative Commons License
This HTML file Creative Commons License