GENERAL INFO

Title: spx_Cu4Cl8_20250715194552
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99983
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: Cl8Cu4
Calculation type: Single point
Method: DFT ( wB97M-D3BJ )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 5
Charge 0

Bond distances

Atom1 Atom2 Distance
Cu1 Cl4 2.292440
Cu1 Cl7 2.237493
Cu1 Cl3 2.191745
Cl2 Cu11 2.276795
Cl2 Cu5 2.296160
Cl3 Cu11 2.358324
Cl4 Cu5 2.220333
Cu5 Cl6 2.198030
Cl6 Cu8 2.347494
Cl7 Cu8 2.329458
Cu8 Cl10 2.303025
Cu8 Cl9 2.188726
Cl10 Cu11 2.305799
Cu11 Cl12 2.192266

Solvation input

CPCM Dielectric -0.04837827630498Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Cu 1.8600
Cl 2.3800

Total SCF energy

Value Units
Total Energy -10244.96174748399790 Eh
Nuclear Repulsion 4469.55478838037470 Eh
Electronic Energy -14714.46210743605297 Eh
One Electron Energy -23145.22041265202279 Eh
Two Electron Energy 8430.75830521596981 Eh
Potential Energy -20477.71398187766681 Eh
Kinetic Energy 10232.75223439366891 Eh
Virial Ratio 2.00119317978298

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.387404465 -0.641463939 -0.254059474
y 2.495927268 -7.010554798 -4.514627530
z 1.989812081 -5.549655849 -3.559843768
μ [Debye] 14.627798078

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -10244.96174748 Eh
Dispersion correction -0.03418861 Eh
Final Single Point Energy -10244.9959361 Eh
CPCM Dielectric -0.04837828 Eh
Nuclear Repulsion 4469.55478838 Eh
<S^2> 6.013 (expected value: 6)

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