GENERAL INFO

Title: of_1-Cu_20250713153015
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99966
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H4CuIN
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 2

Bond distances

Atom1 Atom2 Distance
C1 C6 1.378264
C1 C2 1.398590
C1 H7 1.078671
C2 I13 2.042498
C2 C3 1.423000
C3 C4 1.388286
C3 C11 1.403688
C4 H8 1.078678
C4 C5 1.392011
C5 C6 1.394814
C5 H9 1.079627
C6 H10 1.079526
C11 N12 1.156246
N12 Cu14 1.828864

Solvation input

CPCM Dielectric -0.30292659963198Eh

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

Total SCF energy

Value Units
Total Energy -2262.38997756913204 Eh
Nuclear Repulsion 763.83672945003286 Eh
Electronic Energy -3025.92430132984146 Eh
One Electron Energy -4727.64678602653839 Eh
Two Electron Energy 1701.72248469669694 Eh
Potential Energy -4335.80877830321151 Eh
Kinetic Energy 2073.41880073407901 Eh
Virial Ratio 2.09113989743324

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 14.768670411 -13.195974889 1.572695522
y 127.222050908 -124.810085767 2.411965141
z -0.060218149 0.061309048 0.001090899
μ [Debye] 7.318854873

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2262.38997757 Eh
Dispersion correction -0.04496666 Eh
Final Single Point Energy -2262.48544126 Eh
CPCM Dielectric -0.3029266 Eh
Nuclear Repulsion 763.83672945 Eh
Zero point vibrational energy 0.08767494 Eh
<S^2> 0.754 (expected value: 0.75)
Total enthalpy -2262.38673955 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.01300696 Eh
Rotational entropy 0.01565186 Eh
Translational entropy 0.02039164 Eh
Final entropy 0.04970492 Eh
Final Gibbs free energy -2262.43644447 Eh

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