GENERAL INFO

Title: of_Cu2Cl4-sing_20250722194149
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100705
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: Cl4Cu2
Calculation type: Geometry optimization Minimum
Method: DFT ( B97-3c )

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 -0.02042959434770Eh

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 -5122.77251789456113 Eh
Nuclear Repulsion 1153.30157217206761 Eh
Electronic Energy -6276.05049965449052 Eh
One Electron Energy -9418.27981774943873 Eh
Two Electron Energy 3142.22931809494821 Eh
Potential Energy -10239.01939375256552 Eh
Kinetic Energy 5116.24687585800439 Eh
Virial Ratio 2.00127547442391

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000073825 -0.000561943 -0.000488118
y 0.002669596 -0.004701586 -0.002031990
z -0.001091116 0.002050646 0.000959530
μ [Debye] 0.005844998

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5122.77251789 Eh
Dispersion correction -0.02665238 Eh
Final Single Point Energy -5122.85305459 Eh
CPCM Dielectric -0.02042959 Eh
Nuclear Repulsion 1153.30157217 Eh
Zero point vibrational energy 0.00495536 Eh
<S^2> 0.861 (expected value: 0)
Total enthalpy -5122.83693586 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01434738 Eh
Rotational entropy 0.01478204 Eh
Translational entropy 0.02027224 Eh
Final entropy 0.04940165 Eh
Final Gibbs free energy -5122.88633752 Eh

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