GENERAL INFO

Title: spx_CuCl2_20250715194604
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99984
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: Cl2Cu
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
Cu1 Cl2 2.104871
Cu1 Cl3 2.104785

Solvation input

CPCM Dielectric -0.01501456076168Eh

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 -2561.21728103102259 Eh
Nuclear Repulsion 284.22042357714287 Eh
Electronic Energy -2845.42102985038036 Eh
One Electron Energy -4120.70694435114729 Eh
Two Electron Energy 1275.28591450076715 Eh
Potential Energy -5119.31272246085246 Eh
Kinetic Energy 2558.09544142983032 Eh
Virial Ratio 2.00122037651552

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.004352364 -0.009121275 -0.004768911
y -0.007165881 0.015426728 0.008260847
z -0.003407187 0.006929673 0.003522485
μ [Debye] 0.025845475

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2561.21728103 Eh
Dispersion correction -0.0022724 Eh
Final Single Point Energy -2561.21955344 Eh
CPCM Dielectric -0.01501456 Eh
Nuclear Repulsion 284.22042358 Eh
<S^2> 0.755 (expected value: 0.75)

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