GENERAL INFO

Title: spx_1-CuCl2_20250715194318
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99981
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H4Cl2CuIN
Calculation type: Single point
Method: DFT ( wB97M-D3BJ )

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 -0.04248439383651Eh

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 -3183.16189485417544 Eh
Nuclear Repulsion 1283.05239130691280 Eh
Electronic Energy -4466.16922819787305 Eh
One Electron Energy -7066.50365253746349 Eh
Two Electron Energy 2600.33442433959044 Eh
Potential Energy -6177.93203986416665 Eh
Kinetic Energy 2994.77014500999076 Eh
Virial Ratio 2.06290691462852

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 62.234420141 -68.679978365 -6.445558224
y 137.151732913 -136.182027961 0.969704951
z -2.015062078 0.314631313 -1.700430765
μ [Debye] 17.122177201

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3183.16189485 Eh
Dispersion correction -0.0286932 Eh
Final Single Point Energy -3183.19058805 Eh
CPCM Dielectric -0.04248439 Eh
Nuclear Repulsion 1283.05239131 Eh
<S^2> 0.754 (expected value: 0.75)

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