GENERAL INFO

Title: spx_Cu2Cl4_new_20250715235521
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100054
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: Cl4Cu2
Calculation type: Single point
Method: DFT ( wB97M-D3BJ )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
Cu1 Cl4 2.234852
Cu1 Cl3 2.131554
Cu1 Cl2 2.299963
Cl2 Cu5 2.234874
Cl4 Cu5 2.299205
Cu5 Cl6 2.132314

Solvation input

CPCM Dielectric -0.02546275145812Eh

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 -5122.48787969660225 Eh
Nuclear Repulsion 1173.84388606148900 Eh
Electronic Energy -6296.30318222475762 Eh
One Electron Energy -9451.43384027685170 Eh
Two Electron Energy 3155.13065805209362 Eh
Potential Energy -10238.78195710529690 Eh
Kinetic Energy 5116.29407740869374 Eh
Virial Ratio 2.00121060325974

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.018826490 0.047068747 0.028242257
y -0.025808178 0.057813338 0.032005160
z -0.007958421 0.021656069 0.013697648
μ [Debye] 0.113944609

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5122.4878797 Eh
Dispersion correction -0.00951161 Eh
Final Single Point Energy -5122.4973913 Eh
CPCM Dielectric -0.02546275 Eh
Nuclear Repulsion 1173.84388606 Eh
<S^2> 2.006 (expected value: 2)

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