GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-17-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472482 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H19NOW |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.427257 |
| C1 | H37 | 1.088554 |
| C1 | W6 | 2.332326 |
| C1 | C5 | 1.427279 |
| C2 | C3 | 1.410745 |
| C2 | H38 | 1.089347 |
| C2 | W6 | 2.359463 |
| C3 | H35 | 1.088450 |
| C3 | C4 | 1.436672 |
| C3 | W6 | 2.380259 |
| C4 | H36 | 1.088493 |
| C4 | C5 | 1.408722 |
| C5 | W6 | 2.401562 |
| C5 | H34 | 1.088674 |
| W6 | C8 | 2.192572 |
| W6 | C10 | 2.178262 |
| W6 | N17 | 1.779690 |
| W6 | C23 | 2.308436 |
| C7 | C23 | 1.837409 |
| C7 | C19 | 1.523092 |
| C7 | C13 | 1.525980 |
| C7 | C8 | 1.468324 |
| C8 | H9 | 1.093003 |
| C8 | C10 | 1.434876 |
| C10 | H12 | 1.093594 |
| C10 | H11 | 1.097692 |
| C13 | H14 | 1.097376 |
| C13 | H16 | 1.102558 |
| C13 | H15 | 1.099745 |
| N17 | O18 | 1.188406 |
| C19 | H20 | 1.100533 |
| C19 | H21 | 1.098265 |
| C19 | H22 | 1.099218 |
| C23 | C24 | 1.417633 |
| C23 | C25 | 1.412804 |
| C24 | H27 | 1.092310 |
| C24 | C26 | 1.388390 |
| C25 | C28 | 1.391376 |
| C25 | H29 | 1.090940 |
| C26 | C30 | 1.397120 |
| C26 | H31 | 1.092726 |
| C28 | H32 | 1.093098 |
| C28 | C30 | 1.394485 |
| C30 | H33 | 1.092433 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.73184041 | Eh |
| Nuclear Repulsion | 1633.09812950 | Eh |
| Electronic Energy | -2449.82996992 | Eh |
| One Electron Energy | -4375.06382379 | Eh |
| Two Electron Energy | 1925.23385387 | Eh |
| Potential Energy | -1581.49254628 | Eh |
| Kinetic Energy | 764.76070587 | Eh |
| Virial Ratio | 2.06795738 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.12799 | -109.61600 | 0.51199 |
| y | 8.57106 | -8.98581 | -0.41475 |
| z | 33.81436 | -32.40670 | 1.40766 |
| μ [Debye] | 3.95056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.73184041 | Eh |
| Dispersion correction | -0.05353335 | Eh |
| Final Single Point Energy | -816.78537376 | Eh |
| Nuclear Repulsion | 1633.0981295 | Eh |
| Zero point vibrational energy | 0.3116644 | Eh |
| Total enthalpy | -816.45503107 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02546272 | Eh |
| Rotational entropy | 0.01576784 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06215164 | Eh |
| Final Gibbs free energy | -816.51718271 | Eh |
Report data
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