GENERAL INFO

Title: of_Cu4Cl8_20250715194117
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99976
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: Cl8Cu4
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 5
Charge 0

Bond distances

Atom1 Atom2 Distance
Cu1 Cl4 2.292440
Cu1 Cl7 2.237493
Cu1 Cl3 2.191745
Cl2 Cu11 2.276795
Cl2 Cu5 2.296160
Cl3 Cu11 2.358324
Cl4 Cu5 2.220333
Cu5 Cl6 2.198030
Cl6 Cu8 2.347494
Cl7 Cu8 2.329458
Cu8 Cl10 2.303025
Cu8 Cl9 2.188726
Cl10 Cu11 2.305799
Cu11 Cl12 2.192266

Solvation input

CPCM Dielectric -0.01802216513655Eh

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 -10245.63056865344515 Eh
Nuclear Repulsion 4475.95199158819196 Eh
Electronic Energy -14721.55842068142556 Eh
One Electron Energy -23172.40339686488005 Eh
Two Electron Energy 8450.84497618345449 Eh
Potential Energy -20478.59279991006770 Eh
Kinetic Energy 10232.96223125662436 Eh
Virial Ratio 2.00123799317446

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.387401033 -0.662072643 -0.274671609
y 2.495926499 -4.895459680 -2.399533182
z 1.989812230 -3.852336293 -1.862524063
μ [Debye] 7.752358838

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -10245.63056865 Eh
Dispersion correction -0.0907257 Eh
Final Single Point Energy -10245.7464626 Eh
CPCM Dielectric -0.01802217 Eh
Nuclear Repulsion 4475.95199159 Eh
Zero point vibrational energy 0.01089085 Eh
<S^2> 6.007 (expected value: 6)
Total enthalpy -10245.71247134 Eh
Electronic entropy 0.0015196 Eh
Vibrational entropy 0.03769592 Eh
Rotational entropy 0.01662452 Eh
Translational entropy 0.02125392 Eh
Final entropy 0.07709397 Eh
Final Gibbs free energy -10245.7895653 Eh

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