GENERAL INFO

Title: of_CuCl2_20250715194232
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99977
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: Cl2Cu
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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
Cu1 Cl2 2.104871
Cu1 Cl3 2.104785

Solvation input

CPCM Dielectric -0.00752018835301Eh

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 -2561.38892340249822 Eh
Nuclear Repulsion 285.77409135756704 Eh
Electronic Energy -2847.15383473561906 Eh
One Electron Energy -4127.46378402607388 Eh
Two Electron Energy 1280.30994929045482 Eh
Potential Energy -5119.60231227000077 Eh
Kinetic Energy 2558.21338886750254 Eh
Virial Ratio 2.00124130948138

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.004352934 -0.008354708 -0.004001774
y -0.007166322 0.013660238 0.006493916
z -0.003407672 0.006499878 0.003092206
μ [Debye] 0.020921155

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2561.3889234 Eh
Dispersion correction -0.00659954 Eh
Final Single Point Energy -2561.40111597 Eh
CPCM Dielectric -0.00752019 Eh
Nuclear Repulsion 285.77409136 Eh
Zero point vibrational energy 0.0018137 Eh
<S^2> 0.752 (expected value: 0.75)
Total enthalpy -2561.39402057 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00271677 Eh
Rotational entropy 0.00713793 Eh
Translational entropy 0.01929055 Eh
Final entropy 0.02979971 Eh
Final Gibbs free energy -2561.42382028 Eh

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