GENERAL INFO

Title: of_I-0_20250715230615
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100000
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: H6BCl4Cu2N
Calculation type: Geometry optimization Minimum
Method: DFT ( B97-3c )

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 -0.05222290065552Eh

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 -5206.01329519671253 Eh
Nuclear Repulsion 1489.09922290102395 Eh
Electronic Energy -6695.05901324961906 Eh
One Electron Energy -10202.29967881223274 Eh
Two Electron Energy 3507.24066556261369 Eh
Potential Energy -10405.14122166614470 Eh
Kinetic Energy 5199.12792646943126 Eh
Virial Ratio 2.00132433146956

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -5.006021255 7.064337112 2.058315857
y -20.794072778 15.672359854 -5.121712924
z 4.888974439 -4.009293871 0.879680568
μ [Debye] 14.207365163

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5206.0132952 Eh
Dispersion correction -0.04670643 Eh
Final Single Point Energy -5206.08893395 Eh
CPCM Dielectric -0.0522229 Eh
Nuclear Repulsion 1489.0992229 Eh
Zero point vibrational energy 0.07661772 Eh
<S^2> 2.004 (expected value: 2)
Total enthalpy -5205.99654084 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.0229285 Eh
Rotational entropy 0.01543633 Eh
Translational entropy 0.02042612 Eh
Final entropy 0.05982824 Eh
Final Gibbs free energy -5206.05636908 Eh

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