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 ) |
Multiplicity | 3 |
Charge | 0 |
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 |
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 |
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 |
0 |
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 |
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 |