GENERAL INFO

Title: of_1-CuCl3_20250713153035
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99969
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H4Cl3CuIN
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 -1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.388380
C1 C2 1.382658
C1 H7 1.079541
C2 I13 2.100855
C2 C3 1.402630
C3 C11 1.407600
C3 C4 1.401509
C4 H8 1.079813
C4 C5 1.379921
C5 C6 1.388955
C5 H9 1.080326
C6 H10 1.080913
C11 N12 1.156343
N12 Cu14 1.994335
Cu14 Cl17 2.290701
Cu14 Cl15 2.260717
Cu14 Cl16 2.290691

Solvation input

CPCM Dielectric -0.11519101664509Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
N 1.8900
I 1.9800
Cu 1.8600
Cl 2.3800

Total SCF energy

Value Units
Total Energy -3643.48910567328267 Eh
Nuclear Repulsion 1581.67785950795246 Eh
Electronic Energy -5225.04785207519944 Eh
One Electron Energy -8327.43389540164571 Eh
Two Electron Energy 3102.38604332644627 Eh
Potential Energy -7095.81575263143804 Eh
Kinetic Energy 3452.32664695815538 Eh
Virial Ratio 2.05537206593228

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 81.987261799 -92.351348303 -10.364086504
y 140.596585603 -142.584927846 -1.988342243
z -58.511488904 58.711641200 0.200152296
μ [Debye] 26.828657405

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3643.48910567 Eh
Dispersion correction -0.06142694 Eh
Final Single Point Energy -3643.60517448 Eh
CPCM Dielectric -0.11519102 Eh
Nuclear Repulsion 1581.67785951 Eh
Zero point vibrational energy 0.09072821 Eh
<S^2> 0.752 (expected value: 0.75)
Total enthalpy -3643.49738207 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.02528785 Eh
Rotational entropy 0.01657992 Eh
Translational entropy 0.0208308 Eh
Final entropy 0.06335303 Eh
Final Gibbs free energy -3643.5607351 Eh

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