GENERAL INFO

Title: spx_TS-0b_20250715230701
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100008
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 Cl3 2.271642
Cu1 Cl2 2.244163
Cu1 Cl6 2.140962
Cl2 Cu4 2.292585
Cl3 Cu4 2.284573
Cu4 H7 1.525857
Cl5 B8 1.922159
B8 N9 1.585866
B8 H14 1.202515
B8 H13 1.200967
N9 H10 1.015646
N9 H11 1.016280
N9 H12 1.017371

Solvation input

CPCM Dielectric -0.05435258361579Eh

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 -5205.76927985939983 Eh
Nuclear Repulsion 1463.57922603779366 Eh
Electronic Energy -6669.29305426816063 Eh
One Electron Energy -10142.24572111879752 Eh
Two Electron Energy 3472.95266685063689 Eh
Potential Energy -10404.92570573237390 Eh
Kinetic Energy 5199.15642587297407 Eh
Virial Ratio 2.00127190902615

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.792035474 8.432316241 -1.359719233
y -15.010819745 16.236840332 1.226020587
z 8.840982970 -8.824354779 0.016628190
μ [Debye] 4.653808888

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5205.76927986 Eh
Dispersion correction -0.02084489 Eh
Final Single Point Energy -5205.79012475 Eh
CPCM Dielectric -0.05435258 Eh
Nuclear Repulsion 1463.57922604 Eh
<S^2> 2.007 (expected value: 2)

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