GENERAL INFO

Title: spx_Cu2Cl4-sing_20250722194212
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100706
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: Cl4Cu2
Calculation type: Single point
Method: DFT ( wB97M-D3BJ )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cu1 Cl4 2.227926
Cu1 Cl3 2.134132
Cu1 Cl2 2.280324
Cl2 Cu5 2.227669
Cl4 Cu5 2.280698
Cu5 Cl6 2.134255

Solvation input

CPCM Dielectric -0.02446631371856Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Cu 1.8600
Cl 2.3800

Total SCF energy

Value Units
Total Energy -5122.48789613074860 Eh
Nuclear Repulsion 1182.24316419654042 Eh
Electronic Energy -6304.70343260751088 Eh
One Electron Energy -9468.05297941762910 Eh
Two Electron Energy 3163.34954681011823 Eh
Potential Energy -10238.79913007135110 Eh
Kinetic Energy 5116.31123394060251 Eh
Virial Ratio 2.00120724911127

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000074117 -0.003344676 -0.003270559
y 0.002669685 -0.003940188 -0.001270503
z -0.001091210 0.005157890 0.004066680
μ [Debye] 0.013652229

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5122.48789613 Eh
Dispersion correction -0.00953408 Eh
Final Single Point Energy -5122.49743021 Eh
CPCM Dielectric -0.02446631 Eh
Nuclear Repulsion 1182.2431642 Eh
<S^2> 0.993 (expected value: 0)

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