GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-17-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472521 |
| 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 | 1.427298 |
| C1 | H37 | 1.088557 |
| C1 | W6 | 2.332515 |
| C1 | C5 | 1.427185 |
| C2 | C3 | 1.410726 |
| C2 | H38 | 1.089338 |
| C2 | W6 | 2.360016 |
| C3 | H35 | 1.088441 |
| C3 | C4 | 1.436648 |
| C3 | W6 | 2.380356 |
| C4 | H36 | 1.088512 |
| C4 | C5 | 1.408809 |
| C5 | W6 | 2.401319 |
| C5 | H34 | 1.088661 |
| W6 | C8 | 2.192615 |
| W6 | C10 | 2.177968 |
| W6 | N17 | 1.779704 |
| W6 | C23 | 2.308758 |
| C7 | C23 | 1.837075 |
| C7 | C19 | 1.523110 |
| C7 | C13 | 1.525997 |
| C7 | C8 | 1.468389 |
| C8 | H9 | 1.093015 |
| C8 | C10 | 1.434919 |
| C10 | H12 | 1.093607 |
| C10 | H11 | 1.097692 |
| C13 | H14 | 1.097373 |
| C13 | H16 | 1.102559 |
| C13 | H15 | 1.099747 |
| N17 | O18 | 1.188361 |
| C19 | H20 | 1.100534 |
| C19 | H21 | 1.098272 |
| C19 | H22 | 1.099215 |
| C23 | C24 | 1.417614 |
| C23 | C25 | 1.412791 |
| C24 | H27 | 1.092310 |
| C24 | C26 | 1.388428 |
| C25 | C28 | 1.391359 |
| C25 | H29 | 1.090973 |
| C26 | H31 | 1.092725 |
| C26 | C30 | 1.397089 |
| C28 | H32 | 1.093099 |
| C28 | C30 | 1.394513 |
| C30 | H33 | 1.092435 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.73283775 | Eh |
| Nuclear Repulsion | 1628.39947692 | Eh |
| Electronic Energy | -2445.13231467 | Eh |
| One Electron Energy | -4365.74361859 | Eh |
| Two Electron Energy | 1920.61130392 | Eh |
| Potential Energy | -1581.51174621 | Eh |
| Kinetic Energy | 764.77890846 | Eh |
| Virial Ratio | 2.06793327 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.27364 | -109.75121 | 0.52243 |
| y | 8.46824 | -8.88531 | -0.41707 |
| z | 33.23707 | -31.83304 | 1.40403 |
| μ [Debye] | 3.95262 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.73283775 | Eh |
| Dispersion correction | -0.0535302 | Eh |
| Final Single Point Energy | -816.78537464 | Eh |
| Nuclear Repulsion | 1628.39947692 | Eh |
| Zero point vibrational energy | 0.31141931 | Eh |
| Total enthalpy | -816.45617455 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02613934 | Eh |
| Rotational entropy | 0.01577111 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06283154 | Eh |
| Final Gibbs free energy | -816.51900609 | Eh |
Report data
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