GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-17-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492524 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C16H19NOW |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.427338 |
| C1 | H37 | 1.088564 |
| C1 | W6 | 2.332501 |
| C1 | C5 | 1.427167 |
| C2 | C3 | 1.410700 |
| C2 | H38 | 1.089336 |
| C2 | W6 | 2.360350 |
| C3 | H35 | 1.088434 |
| C3 | C4 | 1.436651 |
| C3 | W6 | 2.380511 |
| C4 | H36 | 1.088518 |
| C4 | C5 | 1.408889 |
| C5 | W6 | 2.400787 |
| C5 | H34 | 1.088657 |
| W6 | C8 | 2.192624 |
| W6 | C10 | 2.177911 |
| W6 | N17 | 1.779742 |
| W6 | C23 | 2.308808 |
| C7 | C23 | 1.837032 |
| C7 | C19 | 1.523098 |
| C7 | C13 | 1.526004 |
| C7 | C8 | 1.468380 |
| C8 | H9 | 1.093019 |
| C8 | C10 | 1.434960 |
| C10 | H12 | 1.093610 |
| C10 | H11 | 1.097695 |
| C13 | H14 | 1.097375 |
| C13 | H16 | 1.102558 |
| C13 | H15 | 1.099747 |
| N17 | O18 | 1.188360 |
| C19 | H20 | 1.100534 |
| C19 | H21 | 1.098269 |
| C19 | H22 | 1.099233 |
| C23 | C24 | 1.417623 |
| C23 | C25 | 1.412795 |
| C24 | H27 | 1.092309 |
| C24 | C26 | 1.388434 |
| C25 | C28 | 1.391357 |
| C25 | H29 | 1.090976 |
| C26 | C30 | 1.397090 |
| C26 | H31 | 1.092726 |
| C28 | H32 | 1.093099 |
| C28 | C30 | 1.394514 |
| C30 | H33 | 1.092436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.72755124 | Eh |
| Nuclear Repulsion | 1628.76596506 | Eh |
| Electronic Energy | -2445.49351630 | Eh |
| One Electron Energy | -4366.45322164 | Eh |
| Two Electron Energy | 1920.95970534 | Eh |
| Potential Energy | -1581.41651227 | Eh |
| Kinetic Energy | 764.68896103 | Eh |
| Virial Ratio | 2.06805197 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.08065 | -109.56709 | 0.51356 |
| y | 8.49573 | -8.90719 | -0.41146 |
| z | 33.86799 | -32.45944 | 1.40855 |
| μ [Debye] | 3.95170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.72755124 | Eh |
| Dispersion correction | -0.05352952 | Eh |
| Final Single Point Energy | -816.78537613 | Eh |
| Nuclear Repulsion | 1628.76596506 | Eh |
| Zero point vibrational energy | 0.31094955 | Eh |
| Total enthalpy | -816.4509046 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02620303 | Eh |
| Rotational entropy | 0.01577212 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06289623 | Eh |
| Final Gibbs free energy | -816.51380084 | Eh |
Report data
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