GENERAL INFO

Title: of_ICu2Cl3_20250715230758
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100010
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: Cl3Cu2I
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
I1 Cu5 2.415122
Cu2 Cl6 2.141701
Cu2 Cl4 2.279713
Cu2 Cl3 2.246606
Cl3 Cu5 2.307836
Cl4 Cu5 2.248476

Solvation input

CPCM Dielectric -0.02297223231319Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
I 1.9800
Cu 1.8600
Cl 2.3800

Total SCF energy

Value Units
Total Energy -4960.74681718028205 Eh
Nuclear Repulsion 1283.76854894849998 Eh
Electronic Energy -6240.98600521987919 Eh
One Electron Energy -9561.86446998243264 Eh
Two Electron Energy 3320.87846476255345 Eh
Potential Energy -9729.76044297101907 Eh
Kinetic Energy 4769.01362579073793 Eh
Virial Ratio 2.04020395126419

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -72.467051609 73.572841173 1.105789564
y 116.503875707 -118.291265326 -1.787389619
z 130.876804593 -132.294724215 -1.417919623
μ [Debye] 6.444361918

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -4960.74681718 Eh
Dispersion correction -0.02841238 Eh
Final Single Point Energy -4960.80639614 Eh
CPCM Dielectric -0.02297223 Eh
Nuclear Repulsion 1283.76854895 Eh
Zero point vibrational energy 0.00434117 Eh
<S^2> 2.004 (expected value: 2)
Total enthalpy -4960.79047598 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.01560944 Eh
Rotational entropy 0.01540802 Eh
Translational entropy 0.0206868 Eh
Final entropy 0.05274155 Eh
Final Gibbs free energy -4960.84321754 Eh

Report data Creative Commons License
This HTML file Creative Commons License