GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-26-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492564 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C8H17BCuO3P |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974905 |
| Cu1 | P19 | 2.166951 |
| Cu1 | C2 | 2.001934 |
| Cu1 | B3 | 2.055367 |
| C2 | C14 | 1.493337 |
| C2 | H17 | 1.098663 |
| C2 | C12 | 1.493575 |
| B3 | O5 | 1.384620 |
| B3 | O4 | 1.376063 |
| O4 | C6 | 1.421224 |
| O5 | C7 | 1.422566 |
| C6 | C7 | 1.531272 |
| C6 | H10 | 1.100095 |
| C6 | H11 | 1.104784 |
| C7 | H9 | 1.100262 |
| C7 | H8 | 1.103644 |
| C12 | O13 | 1.205700 |
| C12 | H18 | 1.120424 |
| C14 | H15 | 1.093754 |
| C14 | H16 | 1.097256 |
| P19 | C28 | 1.832007 |
| P19 | C20 | 1.827884 |
| P19 | C24 | 1.829525 |
| C20 | H21 | 1.099773 |
| C20 | H22 | 1.100695 |
| C20 | H23 | 1.099437 |
| C24 | H27 | 1.100791 |
| C24 | H25 | 1.099785 |
| C24 | H26 | 1.099073 |
| C28 | H29 | 1.101552 |
| C28 | H30 | 1.099381 |
| C28 | H31 | 1.099526 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.74714549 | Eh |
| Nuclear Repulsion | 1465.90500151 | Eh |
| Electronic Energy | -4011.65214700 | Eh |
| One Electron Energy | -6444.95834564 | Eh |
| Two Electron Energy | 2433.30619865 | Eh |
| Potential Energy | -5081.70198529 | Eh |
| Kinetic Energy | 2535.95483980 | Eh |
| Virial Ratio | 2.00386139 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.12602 | -5.89131 | 2.23471 |
| y | 12.23247 | -10.66275 | 1.56973 |
| z | 2.44367 | -2.30853 | 0.13514 |
| μ [Debye] | 6.94996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.74714549 | Eh |
| Dispersion correction | -0.03392384 | Eh |
| Final Single Point Energy | -2545.79631209 | Eh |
| Nuclear Repulsion | 1465.90500151 | Eh |
| Zero point vibrational energy | 0.24598804 | Eh |
| Total enthalpy | -2545.51587501 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02594517 | Eh |
| Rotational entropy | 0.01548687 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06169181 | Eh |
| Final Gibbs free energy | -2545.57756682 | Eh |
Report data
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