GENERAL INFO

Title: of_1-CuCl2_20250715194042
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99973
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H4Cl2CuIN
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
C1 C6 1.388293
C1 C2 1.381936
C1 H7 1.079464
C2 I13 2.097250
C2 C3 1.404587
C3 C11 1.401846
C3 C4 1.402706
C4 H8 1.079596
C4 C5 1.378712
C5 C6 1.389994
C5 H9 1.080092
C6 H10 1.080809
C11 N12 1.156617
N12 Cu14 1.892095
Cu14 Cl15 2.143216
Cu14 Cl16 2.230263

Solvation input

CPCM Dielectric -0.03303830694030Eh

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 -3183.15009148029912 Eh
Nuclear Repulsion 1274.15666902004637 Eh
Electronic Energy -4457.27112235848563 Eh
One Electron Energy -7052.14429545858457 Eh
Two Electron Energy 2594.87317310009894 Eh
Potential Energy -6176.16934301560104 Eh
Kinetic Energy 2993.01925153530192 Eh
Virial Ratio 2.06352476344663

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 62.234417927 -68.276665658 -6.042247731
y 137.151739986 -136.394406286 0.757333700
z -2.015060614 0.571466305 -1.443594308
μ [Debye] 15.907325816

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3183.15009148 Eh
Dispersion correction -0.05503476 Eh
Final Single Point Energy -3183.2606125 Eh
CPCM Dielectric -0.03303831 Eh
Nuclear Repulsion 1274.15666902 Eh
Zero point vibrational energy 0.09015256 Eh
<S^2> 0.752 (expected value: 0.75)
Total enthalpy -3183.15559552 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.02106754 Eh
Rotational entropy 0.01629778 Eh
Translational entropy 0.02069899 Eh
Final entropy 0.05871876 Eh
Final Gibbs free energy -3183.21431428 Eh

Report data Creative Commons License
This HTML file Creative Commons License