GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-17-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472329 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H19NOW |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.427310 |
| C1 | H37 | 1.088562 |
| C1 | W6 | 2.332525 |
| C1 | C5 | 1.427172 |
| C2 | C3 | 1.410715 |
| C2 | H38 | 1.089337 |
| C2 | W6 | 2.360191 |
| C3 | H35 | 1.088440 |
| C3 | C4 | 1.436644 |
| C3 | W6 | 2.380442 |
| C4 | H36 | 1.088514 |
| C4 | C5 | 1.408858 |
| C5 | W6 | 2.401094 |
| C5 | H34 | 1.088662 |
| W6 | C8 | 2.192623 |
| W6 | C10 | 2.177952 |
| W6 | N17 | 1.779720 |
| W6 | C23 | 2.308770 |
| C7 | C23 | 1.837076 |
| C7 | C19 | 1.523103 |
| C7 | C13 | 1.526005 |
| C7 | C8 | 1.468385 |
| C8 | H9 | 1.093018 |
| C8 | C10 | 1.434910 |
| C10 | H12 | 1.093608 |
| C10 | H11 | 1.097698 |
| C13 | H14 | 1.097373 |
| C13 | H16 | 1.102559 |
| C13 | H15 | 1.099748 |
| N17 | O18 | 1.188361 |
| C19 | H20 | 1.100534 |
| C19 | H21 | 1.098270 |
| C19 | H22 | 1.099214 |
| C23 | C24 | 1.417616 |
| C23 | C25 | 1.412790 |
| C24 | H27 | 1.092309 |
| C24 | C26 | 1.388432 |
| C25 | C28 | 1.391359 |
| C25 | H29 | 1.090971 |
| C26 | C30 | 1.397088 |
| C26 | H31 | 1.092725 |
| C28 | H32 | 1.093098 |
| C28 | C30 | 1.394513 |
| C30 | H33 | 1.092437 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.71401089 | Eh |
| Nuclear Repulsion | 1618.42542806 | Eh |
| Electronic Energy | -2435.13943895 | Eh |
| One Electron Energy | -4345.75705817 | Eh |
| Two Electron Energy | 1910.61761922 | Eh |
| Potential Energy | -1581.23540090 | Eh |
| Kinetic Energy | 764.52139001 | Eh |
| Virial Ratio | 2.06826836 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.19851 | -109.67868 | 0.51983 |
| y | 8.56443 | -8.97959 | -0.41516 |
| z | 33.44537 | -32.04018 | 1.40518 |
| μ [Debye] | 3.95176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.71401089 | Eh |
| Dispersion correction | -0.0535299 | Eh |
| Final Single Point Energy | -816.78537484 | Eh |
| Nuclear Repulsion | 1618.42542806 | Eh |
| Zero point vibrational energy | 0.31166696 | Eh |
| Total enthalpy | -816.44181546 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02545934 | Eh |
| Rotational entropy | 0.01576805 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06214847 | Eh |
| Final Gibbs free energy | -816.50139214 | Eh |
Report data
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