GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-17-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472812 |
| 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 | 1.427312 |
| C1 | H37 | 1.088562 |
| C1 | W6 | 2.332506 |
| C1 | C5 | 1.427170 |
| C2 | C3 | 1.410705 |
| C2 | H38 | 1.089336 |
| C2 | W6 | 2.360199 |
| C3 | H35 | 1.088441 |
| C3 | C4 | 1.436644 |
| C3 | W6 | 2.380420 |
| C4 | H36 | 1.088511 |
| C4 | C5 | 1.408867 |
| C5 | W6 | 2.400999 |
| C5 | H34 | 1.088661 |
| W6 | C8 | 2.192691 |
| W6 | C10 | 2.177959 |
| W6 | N17 | 1.779717 |
| W6 | C23 | 2.308822 |
| C7 | C23 | 1.837022 |
| C7 | C19 | 1.523103 |
| C7 | C13 | 1.526004 |
| C7 | C8 | 1.468379 |
| C8 | H9 | 1.093020 |
| C8 | C10 | 1.434916 |
| C10 | H12 | 1.093609 |
| C10 | H11 | 1.097694 |
| C13 | H14 | 1.097375 |
| C13 | H16 | 1.102558 |
| C13 | H15 | 1.099749 |
| N17 | O18 | 1.188360 |
| C19 | H20 | 1.100533 |
| C19 | H21 | 1.098270 |
| C19 | H22 | 1.099210 |
| C23 | C24 | 1.417626 |
| C23 | C25 | 1.412795 |
| C24 | H27 | 1.092308 |
| C24 | C26 | 1.388431 |
| C25 | C28 | 1.391358 |
| C25 | H29 | 1.090973 |
| C26 | C30 | 1.397085 |
| C26 | H31 | 1.092727 |
| C28 | H32 | 1.093098 |
| C28 | C30 | 1.394509 |
| C30 | H33 | 1.092435 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.70383658 | Eh |
| Nuclear Repulsion | 1626.26253611 | Eh |
| Electronic Energy | -2442.96637269 | Eh |
| One Electron Energy | -4361.57703302 | Eh |
| Two Electron Energy | 1918.61066033 | Eh |
| Potential Energy | -1581.56523625 | Eh |
| Kinetic Energy | 764.86139966 | Eh |
| Virial Ratio | 2.06778017 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.04307 | -109.53035 | 0.51271 |
| y | 8.62882 | -9.03911 | -0.41029 |
| z | 33.94841 | -32.53943 | 1.40899 |
| μ [Debye] | 3.95122 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.70383658 | Eh |
| Dispersion correction | -0.05352952 | Eh |
| Final Single Point Energy | -816.78537591 | Eh |
| Nuclear Repulsion | 1626.26253611 | Eh |
| Zero point vibrational energy | 0.31001571 | Eh |
| Total enthalpy | -816.42910744 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02418932 | Eh |
| Rotational entropy | 0.01577167 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06088207 | Eh |
| Final Gibbs free energy | -816.48998952 | Eh |
Report data
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