GENERAL INFO

Title: irc_TS-0b_20250715230600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99998
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 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 -0.04436154928277Eh

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 -5205.98619229194082 Eh
Nuclear Repulsion 1463.57922603779366 Eh
Electronic Energy -6669.51995802328020 Eh
One Electron Energy -10148.25001356732901 Eh
Two Electron Energy 3478.73005554404835 Eh
Potential Energy -10405.10947367017252 Eh
Kinetic Energy 5199.12328137823170 Eh
Virial Ratio 2.00132001311419

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.792035474 8.320837771 -1.471197703
y -15.010819745 15.783553239 0.772733494
z 8.840982970 -8.972117234 -0.131134264
μ [Debye] 4.237060564

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5205.98619229 Eh
Dispersion correction -0.04308313 Eh
Final Single Point Energy -5206.05393888 Eh
CPCM Dielectric -0.04436155 Eh
Nuclear Repulsion 1463.57922604 Eh
Zero point vibrational energy 0.07364186 Eh
<S^2> 2.004 (expected value: 2)
Total enthalpy -5205.96568514 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.02036689 Eh
Rotational entropy 0.01551409 Eh
Translational entropy 0.02042612 Eh
Final entropy 0.05734439 Eh
Final Gibbs free energy -5206.02302953 Eh

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