GENERAL INFO

Title: of_TS-0_5_20250715230634
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100003
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: H6BCl4Cu2N
Calculation type: Geometry optimization TS
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 2.217661
Cu1 Cl5 2.160033
Cu1 Cl3 2.291729
Cl2 Cu4 2.416921
Cl3 Cu4 2.289808
Cu4 H14 1.572990
Cu4 Cl6 2.223564
B7 N8 1.530424
B7 H11 1.178181
B7 H12 1.181720
N8 H10 1.024281
N8 H13 1.017832
N8 H9 1.018249

Solvation input

CPCM Dielectric -0.06383704347087Eh

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 -5205.96762270834188 Eh
Nuclear Repulsion 1445.73503679219630 Eh
Electronic Energy -6651.63771173647001 Eh
One Electron Energy -10117.91819649625540 Eh
Two Electron Energy 3466.28048475978494 Eh
Potential Energy -10405.13076317329978 Eh
Kinetic Energy 5199.16314046495791 Eh
Virial Ratio 2.00130876490303

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.439135624 7.610710190 -0.828425434
y -23.475772698 16.411940001 -7.063832697
z 5.744722532 -4.097672175 1.647050357
μ [Debye] 18.556308509

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5205.96762271 Eh
Dispersion correction -0.04402891 Eh
Final Single Point Energy -5206.04246057 Eh
CPCM Dielectric -0.06383704 Eh
Nuclear Repulsion 1445.73503679 Eh
Zero point vibrational energy 0.0716857 Eh
<S^2> 2.004 (expected value: 2)
Total enthalpy -5205.94872451 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.02391873 Eh
Rotational entropy 0.01543309 Eh
Translational entropy 0.02042612 Eh
Final entropy 0.06081523 Eh
Final Gibbs free energy -5206.00689878 Eh

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