GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-17-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472452 |
| 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 | 1.427250 |
| C1 | H37 | 1.088553 |
| C1 | W6 | 2.332287 |
| C1 | C5 | 1.427280 |
| C2 | C3 | 1.410730 |
| C2 | H38 | 1.089345 |
| C2 | W6 | 2.359454 |
| C3 | H35 | 1.088449 |
| C3 | C4 | 1.436672 |
| C3 | W6 | 2.380257 |
| C4 | H36 | 1.088491 |
| C4 | C5 | 1.408732 |
| C5 | W6 | 2.401453 |
| C5 | H34 | 1.088674 |
| W6 | C8 | 2.192530 |
| W6 | C10 | 2.178282 |
| W6 | N17 | 1.779620 |
| W6 | C23 | 2.308346 |
| C7 | C23 | 1.837349 |
| C7 | C19 | 1.523092 |
| C7 | C13 | 1.525984 |
| C7 | C8 | 1.468317 |
| C8 | H9 | 1.093001 |
| C8 | C10 | 1.434862 |
| C10 | H12 | 1.093594 |
| C10 | H11 | 1.097693 |
| C13 | H14 | 1.097374 |
| C13 | H16 | 1.102558 |
| C13 | H15 | 1.099744 |
| N17 | O18 | 1.188392 |
| C19 | H20 | 1.100533 |
| C19 | H21 | 1.098267 |
| C19 | H22 | 1.099212 |
| C23 | C24 | 1.417636 |
| C23 | C25 | 1.412810 |
| C24 | H27 | 1.092313 |
| C24 | C26 | 1.388384 |
| C25 | C28 | 1.391377 |
| C25 | H29 | 1.090940 |
| C26 | C30 | 1.397125 |
| C26 | H31 | 1.092726 |
| C28 | H32 | 1.093098 |
| C28 | C30 | 1.394483 |
| C30 | H33 | 1.092433 |
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 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.12799 | -109.61600 | 0.51199 |
| y | 8.57106 | -8.98580 | -0.41474 |
| z | 33.81436 | -32.40669 | 1.40767 |
| μ [Debye] | 3.95056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.72922567 | Eh |
| Dispersion correction | -0.05353335 | Eh |
| Final Single Point Energy | -816.78537378 | Eh |
| Nuclear Repulsion | 1631.48511721 | Eh |
Report data
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