GENERAL INFO

Title: spx_I-1b_20250715230651
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100006
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: HCl3Cu2
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 2.247523
Cu1 Cl3 2.140645
Cu1 Cl2 2.268631
Cl2 Cu5 2.275117
Cl4 Cu5 2.287420
Cu5 H6 1.526134

Solvation input

CPCM Dielectric -0.01964866211074Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Cu 1.8600
Cl 2.3800
H 1.2000

Total SCF energy

Value Units
Total Energy -4662.74191718493603 Eh
Nuclear Repulsion 928.23799734176828 Eh
Electronic Energy -5590.95868439353399 Eh
One Electron Energy -8328.30500060504346 Eh
Two Electron Energy 2737.34631621150902 Eh
Potential Energy -9319.90571505996559 Eh
Kinetic Energy 4657.16379787502956 Eh
Virial Ratio 2.00119775029439

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.159350818 1.011381307 1.170732125
y 1.379379176 -2.186748877 -0.807369701
z 0.041309695 -1.504876716 -1.463567020
μ [Debye] 5.187066781

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -4662.74191718 Eh
Dispersion correction -0.00838118 Eh
Final Single Point Energy -4662.75029837 Eh
CPCM Dielectric -0.01964866 Eh
Nuclear Repulsion 928.23799734 Eh
<S^2> 2.007 (expected value: 2)

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