GENERAL INFO

Title: spx_I-0_20250715230640
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100004
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 2.237110
Cu1 Cl5 2.138489
Cu1 Cl3 2.261297
Cl2 Cu4 2.368900
Cl3 Cu4 2.341594
Cu4 H14 1.747578
Cu4 Cl6 2.244588
Cu4 B7 2.266055
B7 H14 1.271435
B7 H11 1.199360
B7 H12 1.219500
B7 N8 1.576533
N8 H10 1.017183
N8 H13 1.016159
N8 H9 1.016651

Solvation input

CPCM Dielectric -0.06053893540308Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -5205.80143838836193 Eh
Nuclear Repulsion 1500.76608043523493 Eh
Electronic Energy -6706.50566708700990 Eh
One Electron Energy -10218.38027899823646 Eh
Two Electron Energy 3511.87461191122657 Eh
Potential Energy -10405.01397044895020 Eh
Kinetic Energy 5199.21253206058827 Eh
Virial Ratio 2.00126728928413

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -5.006023049 7.739842708 2.733819659
y -20.794072360 15.506702958 -5.287369402
z 4.888973400 -4.096802464 0.792170936
μ [Debye] 15.262979502

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5205.80143839 Eh
Dispersion correction -0.02218419 Eh
Final Single Point Energy -5205.82362258 Eh
CPCM Dielectric -0.06053894 Eh
Nuclear Repulsion 1500.76608044 Eh
<S^2> 2.007 (expected value: 2)

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