GENERAL INFO

Title: of_Cu3Cl6_20250715194106
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99975
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: Cl6Cu3
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 4
Charge 0

Bond distances

Atom1 Atom2 Distance
Cu1 Cl7 2.251587
Cu1 Cl3 2.132116
Cu1 Cl4 2.243345
Cl2 Cu8 2.269201
Cl2 Cu5 2.232420
Cl4 Cu5 2.284644
Cu5 Cl6 2.137421
Cl7 Cu8 2.250258
Cu8 Cl9 2.136083

Solvation input

CPCM Dielectric -0.02113296641043Eh

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 -7684.22415366596306 Eh
Nuclear Repulsion 2469.48348908887328 Eh
Electronic Energy -10153.68163751310931 Eh
One Electron Energy -15603.41907034009819 Eh
Two Electron Energy 5449.73743282698797 Eh
Potential Energy -15358.63537931720202 Eh
Kinetic Energy 7674.41122565123987 Eh
Virial Ratio 2.00127865548590

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.384440939 -0.534198551 -0.149757611
y -0.694029006 1.165772487 0.471743481
z 0.417704770 -0.743490041 -0.325785271
μ [Debye] 1.506120515

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -7684.22415367 Eh
Dispersion correction -0.05149225 Eh
Final Single Point Energy -7684.29284283 Eh
CPCM Dielectric -0.02113297 Eh
Nuclear Repulsion 2469.48348909 Eh
Zero point vibrational energy 0.00790831 Eh
<S^2> 3.755 (expected value: 3.75)
Total enthalpy -7684.26769782 Eh
Electronic entropy 0.00130891 Eh
Vibrational entropy 0.02647951 Eh
Rotational entropy 0.01611109 Eh
Translational entropy 0.02084649 Eh
Final entropy 0.064746 Eh
Final Gibbs free energy -7684.33244382 Eh

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