GENERAL INFO

Title: CH_M06-2X_6-311++G(2d,2p)__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469817
Program: Orca 5.0.4 - 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 1.120553

Total SCF energy

Value Units
Total Energy -38.38291270 Eh
Nuclear Repulsion 2.83348254 Eh
Electronic Energy -41.21639523 Eh
One Electron Energy -56.64161451 Eh
Two Electron Energy 15.42521928 Eh
Potential Energy -76.55109759 Eh
Kinetic Energy 38.16818489 Eh
Virial Ratio 2.00562583

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.96988 0.35337 -0.61651
y 0.00000 0.00000 0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 1.56703

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.3829127 Eh
Dispersion correction -0.00013892 Eh
Final Single Point Energy -38.38271377 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