GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-17-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501333 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C16H19NOW |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.427300 |
| C1 | H37 | 1.088558 |
| C1 | W6 | 2.332529 |
| C1 | C5 | 1.427163 |
| C2 | C3 | 1.410697 |
| C2 | H38 | 1.089336 |
| C2 | W6 | 2.360241 |
| C3 | H35 | 1.088445 |
| C3 | C4 | 1.436645 |
| C3 | W6 | 2.380455 |
| C4 | H36 | 1.088512 |
| C4 | C5 | 1.408866 |
| C5 | W6 | 2.401002 |
| C5 | H34 | 1.088659 |
| W6 | C8 | 2.192627 |
| W6 | C10 | 2.177953 |
| W6 | N17 | 1.779718 |
| W6 | C23 | 2.308775 |
| C7 | C23 | 1.837055 |
| C7 | C19 | 1.523098 |
| C7 | C13 | 1.526003 |
| C7 | C8 | 1.468385 |
| C8 | H9 | 1.093019 |
| C8 | C10 | 1.434905 |
| C10 | H12 | 1.093609 |
| C10 | H11 | 1.097695 |
| C13 | H14 | 1.097374 |
| C13 | H16 | 1.102559 |
| C13 | H15 | 1.099748 |
| N17 | O18 | 1.188360 |
| C19 | H20 | 1.100533 |
| C19 | H21 | 1.098271 |
| C19 | H22 | 1.099217 |
| C23 | C24 | 1.417621 |
| C23 | C25 | 1.412792 |
| C24 | H27 | 1.092310 |
| C24 | C26 | 1.388433 |
| C25 | C28 | 1.391355 |
| C25 | H29 | 1.090969 |
| C26 | C30 | 1.397089 |
| C26 | H31 | 1.092726 |
| C28 | H32 | 1.093099 |
| C28 | C30 | 1.394512 |
| C30 | H33 | 1.092436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.73041263 | Eh |
| Nuclear Repulsion | 1634.63085984 | Eh |
| Electronic Energy | -2451.36127247 | Eh |
| One Electron Energy | -4378.11058644 | Eh |
| Two Electron Energy | 1926.74931397 | Eh |
| Potential Energy | -1581.50384736 | Eh |
| Kinetic Energy | 764.77343473 | Eh |
| Virial Ratio | 2.06793774 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.12059 | -109.60589 | 0.51470 |
| y | 8.40320 | -8.81615 | -0.41296 |
| z | 33.75376 | -32.34620 | 1.40756 |
| μ [Debye] | 3.95140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.73041263 | Eh |
| Dispersion correction | -0.05352946 | Eh |
| Final Single Point Energy | -816.78537625 | Eh |
| Nuclear Repulsion | 1634.63085984 | Eh |
| Zero point vibrational energy | 0.31159239 | Eh |
| Total enthalpy | -816.45366221 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0257532 | Eh |
| Rotational entropy | 0.01575974 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06243402 | Eh |
| Final Gibbs free energy | -816.51609623 | Eh |
Report data
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