GENERAL INFO

Title: spx_I-2f_new3_20250715230947
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100019
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H5Cl3Cu2IN
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 Cl2 2.264748
Cu1 I19 2.423976
Cu1 Cl3 2.260700
Cl2 Cu4 2.369175
Cl3 Cu4 2.375351
Cu4 N7 2.007680
Cu4 H6 1.544588
Cl5 C14 1.743313
N7 C8 1.160907
C8 C9 1.402345
C9 C14 1.401583
C9 C10 1.400871
C10 C11 1.379356
C10 H15 1.079313
C11 H16 1.079952
C11 C12 1.389054
C12 H17 1.080526
C12 C13 1.387818
C13 H18 1.079264
C13 C14 1.379122

Solvation input

CPCM Dielectric -0.02306757113204Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Cu 1.8600
Cl 2.3800
H 1.2000
N 1.8900
C 1.8500
I 1.9800

Total SCF energy

Value Units
Total Energy -5284.66151801418528 Eh
Nuclear Repulsion 2410.92007305920379 Eh
Electronic Energy -7695.55638728377653 Eh
One Electron Energy -12242.87658108404321 Eh
Two Electron Energy 4547.32019380026668 Eh
Potential Energy -10378.52721578406272 Eh
Kinetic Energy 5093.86569776987653 Eh
Virial Ratio 2.03745599738286

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -40.358546262 41.212301734 0.853755473
y 88.311769381 -85.063102653 3.248666728
z -121.110566555 123.024559375 1.913992821
μ [Debye] 9.826639206

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5284.66151801 Eh
Dispersion correction -0.04008712 Eh
Final Single Point Energy -5284.70160513 Eh
CPCM Dielectric -0.02306757 Eh
Nuclear Repulsion 2410.92007306 Eh
<S^2> 2.011 (expected value: 2)

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