GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-26-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492594 |
| 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 | 1.974777 |
| Cu1 | P19 | 2.166785 |
| Cu1 | C2 | 2.001944 |
| Cu1 | B3 | 2.055268 |
| C2 | C14 | 1.493610 |
| C2 | H17 | 1.098679 |
| C2 | C12 | 1.493658 |
| B3 | O5 | 1.384598 |
| B3 | O4 | 1.376127 |
| O4 | C6 | 1.421235 |
| O5 | C7 | 1.422553 |
| C6 | C7 | 1.531230 |
| C6 | H10 | 1.100089 |
| C6 | H11 | 1.104790 |
| C7 | H9 | 1.100254 |
| C7 | H8 | 1.103653 |
| C12 | O13 | 1.205662 |
| C12 | H18 | 1.120427 |
| C14 | H15 | 1.093762 |
| C14 | H16 | 1.097269 |
| P19 | C28 | 1.831977 |
| P19 | C20 | 1.827908 |
| P19 | C24 | 1.829501 |
| C20 | H21 | 1.099780 |
| C20 | H22 | 1.100693 |
| C20 | H23 | 1.099426 |
| C24 | H27 | 1.100792 |
| C24 | H25 | 1.099785 |
| C24 | H26 | 1.099080 |
| C28 | H29 | 1.101550 |
| C28 | H30 | 1.099386 |
| C28 | H31 | 1.099523 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.75616683 | Eh |
| Nuclear Repulsion | 1475.89571516 | Eh |
| Electronic Energy | -4021.65188199 | Eh |
| One Electron Energy | -6464.76341655 | Eh |
| Two Electron Energy | 2443.11153456 | Eh |
| Potential Energy | -5081.76414559 | Eh |
| Kinetic Energy | 2536.00797875 | Eh |
| Virial Ratio | 2.00384391 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.13649 | -5.89949 | 2.23700 |
| y | 12.22663 | -10.65382 | 1.57281 |
| z | 2.36328 | -2.23629 | 0.12699 |
| μ [Debye] | 6.95823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.75616683 | Eh |
| Dispersion correction | -0.03390818 | Eh |
| Final Single Point Energy | -2545.79631268 | Eh |
| Nuclear Repulsion | 1475.89571516 | Eh |
| Zero point vibrational energy | 0.24668854 | Eh |
| Total enthalpy | -2545.52389396 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02765877 | Eh |
| Rotational entropy | 0.01545762 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06337616 | Eh |
| Final Gibbs free energy | -2545.58727012 | Eh |
Report data
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