GENERAL INFO

Title: spx_I-1a_20250715230646
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100005
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: H6BCl4Cu2N
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 2.220802
Cu1 Cl3 2.276792
Cu1 Cl6 2.150330
Cl2 Cu4 2.383932
Cl3 Cu4 2.297463
Cu4 H7 1.560182
Cu4 Cl5 2.332483
Cl5 B8 1.972484
B8 H13 1.194850
B8 N9 1.574704
B8 H14 1.196093
N9 H10 1.017191
N9 H11 1.016771
N9 H12 1.018455

Solvation input

CPCM Dielectric -0.05244783414755Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Cu 1.8600
Cl 2.3800
H 1.2000
B 1.9200
N 1.8900

Total SCF energy

Value Units
Total Energy -5205.77856577499915 Eh
Nuclear Repulsion 1525.53849891919026 Eh
Electronic Energy -6731.26356465018216 Eh
One Electron Energy -10267.78701640863801 Eh
Two Electron Energy 3536.52345175845539 Eh
Potential Energy -10405.00928717228453 Eh
Kinetic Energy 5199.23072139728538 Eh
Virial Ratio 2.00125938715333

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.355519141 6.578435023 -2.777084118
y -13.424681706 12.822823912 -0.601857794
z 8.292021282 -6.802153670 1.489867613
μ [Debye] 8.155225101

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5205.77856577 Eh
Dispersion correction -0.02230017 Eh
Final Single Point Energy -5205.80086595 Eh
CPCM Dielectric -0.05244783 Eh
Nuclear Repulsion 1525.53849892 Eh
<S^2> 2.008 (expected value: 2)

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