GENERAL INFO

Title: spx_Cu3Cl6_new_20250715194541
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99982
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: Cl6Cu3
Calculation type: Single point
Method: DFT ( wB97M-D3BJ )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 4
Charge 0

Bond distances

Atom1 Atom2 Distance
Cu1 Cl7 2.251587
Cu1 Cl3 2.132116
Cu1 Cl4 2.243345
Cl2 Cu8 2.269201
Cl2 Cu5 2.232420
Cl4 Cu5 2.284644
Cu5 Cl6 2.137421
Cl7 Cu8 2.250258
Cu8 Cl9 2.136083

Solvation input

CPCM Dielectric -0.03693940686414Eh

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 -7683.72900778234543 Eh
Nuclear Repulsion 2513.08531253774163 Eh
Electronic Energy -10196.77252097236487 Eh
One Electron Energy -15679.85878575997049 Eh
Two Electron Energy 5483.08626478760652 Eh
Potential Energy -15358.23422014341668 Eh
Kinetic Energy 7674.50521236107124 Eh
Virial Ratio 2.00120187493083

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.384439779 -0.651737299 -0.267297520
y -0.694027109 1.585975735 0.891948626
z 0.417705904 -0.923880470 -0.506174566
μ [Debye] 2.693865834

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -7683.72900778 Eh
Dispersion correction -0.0190474 Eh
Final Single Point Energy -7683.74805519 Eh
CPCM Dielectric -0.03693941 Eh
Nuclear Repulsion 2513.08531254 Eh
<S^2> 3.761 (expected value: 3.75)

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