GENERAL INFO

Title: of_Cu2Cl4_20250715194054
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99974
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 3
Charge 0

Bond distances

Atom1 Atom2 Distance
Cu1 Cl4 2.234852
Cu1 Cl3 2.131554
Cu1 Cl2 2.299963
Cl2 Cu5 2.234874
Cl4 Cu5 2.299205
Cu5 Cl6 2.132314

Solvation input

CPCM Dielectric -0.01426865096444Eh

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 -5122.81471880930712 Eh
Nuclear Repulsion 1167.71063219590724 Eh
Electronic Energy -6290.50786720111046 Eh
One Electron Energy -9446.07489716928831 Eh
Two Electron Energy 3155.56702996817785 Eh
Potential Energy -10239.15520739040403 Eh
Kinetic Energy 5116.34048858109691 Eh
Virial Ratio 2.00126540253579

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.018826610 0.039902218 0.021075608
y -0.025808661 0.046808898 0.021000236
z -0.007958500 0.016874500 0.008916000
μ [Debye] 0.078946718

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5122.81471881 Eh
Dispersion correction -0.02656737 Eh
Final Single Point Energy -5122.85262506 Eh
CPCM Dielectric -0.01426865 Eh
Nuclear Repulsion 1167.7106322 Eh
Zero point vibrational energy 0.00486428 Eh
<S^2> 2.004 (expected value: 2)
Total enthalpy -5122.83652705 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.01506615 Eh
Rotational entropy 0.01479486 Eh
Translational entropy 0.02027224 Eh
Final entropy 0.05117054 Eh
Final Gibbs free energy -5122.88769759 Eh

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