GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-17-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472782 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H19NOW |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.427306 |
| C1 | H37 | 1.088575 |
| C1 | W6 | 2.332503 |
| C1 | C5 | 1.427163 |
| C2 | C3 | 1.410687 |
| C2 | H38 | 1.089327 |
| C2 | W6 | 2.360388 |
| C3 | H35 | 1.088440 |
| C3 | C4 | 1.436675 |
| C3 | W6 | 2.380490 |
| C4 | H36 | 1.088519 |
| C4 | C5 | 1.408935 |
| C5 | W6 | 2.400633 |
| C5 | H34 | 1.088664 |
| W6 | C8 | 2.192636 |
| W6 | C10 | 2.177958 |
| W6 | N17 | 1.779751 |
| W6 | C23 | 2.308824 |
| C7 | C23 | 1.837120 |
| C7 | C19 | 1.523099 |
| C7 | C13 | 1.526002 |
| C7 | C8 | 1.468355 |
| C8 | H9 | 1.093019 |
| C8 | C10 | 1.434891 |
| C10 | H12 | 1.093610 |
| C10 | H11 | 1.097709 |
| C13 | H14 | 1.097376 |
| C13 | H16 | 1.102559 |
| C13 | H15 | 1.099748 |
| N17 | O18 | 1.188359 |
| C19 | H20 | 1.100534 |
| C19 | H21 | 1.098270 |
| C19 | H22 | 1.099180 |
| C23 | C24 | 1.417620 |
| C23 | C25 | 1.412795 |
| C24 | H27 | 1.092310 |
| C24 | C26 | 1.388435 |
| C25 | C28 | 1.391354 |
| C25 | H29 | 1.090989 |
| C26 | C30 | 1.397085 |
| C26 | H31 | 1.092725 |
| C28 | H32 | 1.093100 |
| C28 | C30 | 1.394513 |
| C30 | H33 | 1.092435 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.72922567 | Eh |
| Nuclear Repulsion | 1631.48511721 | Eh |
| Electronic Energy | -2448.21434288 | Eh |
| One Electron Energy | -4371.85564708 | Eh |
| Two Electron Energy | 1923.64130420 | Eh |
| Potential Energy | -1581.46185047 | Eh |
| Kinetic Energy | 764.73262480 | Eh |
| Virial Ratio | 2.06799318 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.09591 | -109.58200 | 0.51391 |
| y | 8.46692 | -8.87887 | -0.41196 |
| z | 33.81751 | -32.40942 | 1.40809 |
| μ [Debye] | 3.95127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.72922567 | Eh |
| Dispersion correction | -0.05352982 | Eh |
| Final Single Point Energy | -816.78537608 | Eh |
| Nuclear Repulsion | 1631.48511721 | Eh |
| Zero point vibrational energy | 0.31130815 | Eh |
| Total enthalpy | -816.45247142 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0259296 | Eh |
| Rotational entropy | 0.01576654 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06261723 | Eh |
| Final Gibbs free energy | -816.51508865 | Eh |
Report data
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