GENERAL INFO

Title: irc_TS-0_5_20250715230554
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99997
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: H6BCl4Cu2N
Calculation type: Single point
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 -0.06405809898410Eh

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 -5205.97339154884230 Eh
Nuclear Repulsion 1470.18069424149098 Eh
Electronic Energy -6676.08883166237683 Eh
One Electron Energy -10166.45737870678204 Eh
Two Electron Energy 3490.36854704440520 Eh
Potential Energy -10405.13937975291446 Eh
Kinetic Energy 5199.16598820407216 Eh
Virial Ratio 2.00130932602656

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.439132350 7.610572765 -0.828559585
y -23.475773940 16.411778968 -7.063994972
z 5.744721167 -4.097526244 1.647194923
μ [Debye] 18.556829208

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5205.97339155 Eh
Dispersion correction -0.0440289 Eh
Final Single Point Energy -5206.04246059 Eh
CPCM Dielectric -0.0640581 Eh
Nuclear Repulsion 1470.18069424 Eh
Zero point vibrational energy 0.07141542 Eh
<S^2> 2.004 (expected value: 2)
Total enthalpy -5205.95546467 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.02250858 Eh
Rotational entropy 0.01543309 Eh
Translational entropy 0.02042612 Eh
Final entropy 0.05940508 Eh
Final Gibbs free energy -5206.01486975 Eh

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