GENERAL INFO

Title: of_1-CuCl_20250713153023
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99967
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H4ClCuIN
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 1.380133
C1 H7 1.078791
C1 C2 1.391490
C2 C3 1.420972
C2 I13 2.057532
C3 C4 1.395473
C3 C11 1.398946
C4 H8 1.078857
C4 C5 1.383093
C5 C6 1.396306
C5 H9 1.079745
C6 H10 1.079996
C11 N12 1.157505
N12 Cu14 1.829942
Cu14 Cl15 2.106727

Solvation input

CPCM Dielectric -0.12544459922002Eh

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 -2722.76342314165322 Eh
Nuclear Repulsion 958.10361139904217 Eh
Electronic Energy -3662.08445273346069 Eh
One Electron Energy -5765.86332033649251 Eh
Two Electron Energy 2103.77886760303181 Eh
Potential Energy -5255.81832756395852 Eh
Kinetic Energy 2533.05490442230530 Eh
Virial Ratio 2.07489317281996

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 51.459892248 -57.439563487 -5.979671239
y 138.202453914 -138.023376899 0.179077015
z -0.003616010 -0.003787527 -0.007403536
μ [Debye] 15.205942258

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2722.76342314 Eh
Dispersion correction -0.04855428 Eh
Final Single Point Energy -2722.8889294 Eh
CPCM Dielectric -0.1254446 Eh
Nuclear Repulsion 958.1036114 Eh
Zero point vibrational energy 0.08928945 Eh
<S^2> 0.753 (expected value: 0.75)
Total enthalpy -2722.7869012 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.01653047 Eh
Rotational entropy 0.01610415 Eh
Translational entropy 0.02055363 Eh
Final entropy 0.05384271 Eh
Final Gibbs free energy -2722.84074391 Eh

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