Title: of_I-1a_20250715234943
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100023
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 2.220802
Cu1 Cl3 2.276792
Cu1 Cl6 2.150330
Cl2 Cu4 2.383932
Cl3 Cu4 2.297463
Cu4 H7 1.560182
Cu4 Cl5 2.332483
Cl5 B8 1.972484
B8 H13 1.194850
B8 N9 1.574704
B8 H14 1.196093
N9 H10 1.017191
N9 H11 1.016771
N9 H12 1.018455

Solvation input

CPCM Dielectric -0.03666324297457Eh

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 -5205.99273723869919 Eh
Nuclear Repulsion 1510.10044254540753 Eh
Electronic Energy -6716.05581295765842 Eh
One Electron Energy -10243.03482254891969 Eh
Two Electron Energy 3526.97900959126173 Eh
Potential Energy -10405.17302069736070 Eh
Kinetic Energy 5199.18028345866151 Eh
Virial Ratio 2.00131029381722

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment SCF

NUC ELEC TOTAL
x -9.355518304 6.894776539 -2.460741764
y -13.424682795 12.332895300 -1.091787496
z 8.292020088 -6.584646895 1.707373192
μ [Debye] 8.102864998

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5205.99273724 Eh
Dispersion correction -0.0469029 Eh
Final Single Point Energy -5206.0709087 Eh
CPCM Dielectric -0.03666324 Eh
Nuclear Repulsion 1510.10044255 Eh
Zero point vibrational energy 0.07403046 Eh
<S^2> 2.004 (expected value: 2)
Total enthalpy -5205.98085589 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.0230101 Eh
Rotational entropy 0.01533631 Eh
Translational entropy 0.02042612 Eh
Final entropy 0.05980982 Eh
Final Gibbs free energy -5206.04066571 Eh

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