GENERAL INFO

Title: of_1-CuCl2_20250713153028
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99968
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 1.388195
C1 C2 1.381979
C1 H7 1.079399
C2 I13 2.096802
C2 C3 1.405679
C3 C11 1.400885
C3 C4 1.403347
C4 H8 1.079558
C4 C5 1.378268
C5 C6 1.390361
C5 H9 1.080093
C6 H10 1.080791
C11 N12 1.157035
N12 Cu14 1.891780
Cu14 Cl15 2.145220
Cu14 Cl16 2.228218

Solvation input

CPCM Dielectric -0.05038522547643Eh

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 -3183.11682727815150 Eh
Nuclear Repulsion 1227.44197767367541 Eh
Electronic Energy -4407.79324955340599 Eh
One Electron Energy -6958.50096868308265 Eh
Two Electron Energy 2550.70771912967666 Eh
Potential Energy -6175.75514226986706 Eh
Kinetic Energy 2992.63831499171556 Eh
Virial Ratio 2.06364902545430

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 61.843462732 -67.956118283 -6.112655551
y 139.692164714 -139.269391509 0.422773206
z 10.573696551 -12.202596690 -1.628900139
μ [Debye] 16.115201928

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3183.11682728 Eh
Dispersion correction -0.05485203 Eh
Final Single Point Energy -3183.26057257 Eh
CPCM Dielectric -0.05038523 Eh
Nuclear Repulsion 1227.44197767 Eh
Zero point vibrational energy 0.09015793 Eh
<S^2> 0.752 (expected value: 0.75)
Total enthalpy -3183.155538 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.02131807 Eh
Rotational entropy 0.01631299 Eh
Translational entropy 0.02069899 Eh
Final entropy 0.0589845 Eh
Final Gibbs free energy -3183.2145225 Eh

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