GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-17-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472734 |
| 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 | 1.427570 |
| C1 | H37 | 1.088544 |
| C1 | W6 | 2.332195 |
| C1 | C5 | 1.426277 |
| C2 | C3 | 1.409743 |
| C2 | H38 | 1.089276 |
| C2 | W6 | 2.366752 |
| C3 | H35 | 1.088341 |
| C3 | C4 | 1.436146 |
| C3 | W6 | 2.385407 |
| C4 | H36 | 1.088461 |
| C4 | C5 | 1.410833 |
| C5 | W6 | 2.392849 |
| C5 | H34 | 1.088708 |
| W6 | C8 | 2.192853 |
| W6 | C10 | 2.175684 |
| W6 | N17 | 1.779928 |
| W6 | C23 | 2.307412 |
| C7 | C23 | 1.840653 |
| C7 | C19 | 1.522753 |
| C7 | C13 | 1.525854 |
| C7 | C8 | 1.468116 |
| C8 | H9 | 1.092983 |
| C8 | C10 | 1.435273 |
| C10 | H12 | 1.093713 |
| C10 | H11 | 1.097698 |
| C13 | H14 | 1.097250 |
| C13 | H16 | 1.102596 |
| C13 | H15 | 1.099734 |
| N17 | O18 | 1.188489 |
| C19 | H20 | 1.100532 |
| C19 | H21 | 1.098218 |
| C19 | H22 | 1.098943 |
| C23 | C24 | 1.417433 |
| C23 | C25 | 1.412674 |
| C24 | H27 | 1.092159 |
| C24 | C26 | 1.388580 |
| C25 | C28 | 1.391267 |
| C25 | H29 | 1.091071 |
| C26 | C30 | 1.397077 |
| C26 | H31 | 1.092820 |
| C28 | H32 | 1.093189 |
| C28 | C30 | 1.394675 |
| C30 | H33 | 1.092328 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.73182686 | Eh |
| Nuclear Repulsion | 1632.99415599 | Eh |
| Electronic Energy | -2449.72598285 | Eh |
| One Electron Energy | -4374.85962717 | Eh |
| Two Electron Energy | 1925.13364431 | Eh |
| Potential Energy | -1581.49307390 | Eh |
| Kinetic Energy | 764.76124704 | Eh |
| Virial Ratio | 2.06795661 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 109.73055 | -109.21596 | 0.51459 |
| y | 9.33309 | -9.72965 | -0.39656 |
| z | 33.37680 | -31.97315 | 1.40365 |
| μ [Debye] | 3.93143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.73182686 | Eh |
| Dispersion correction | -0.05352461 | Eh |
| Final Single Point Energy | -816.78535147 | Eh |
| Nuclear Repulsion | 1632.99415599 | Eh |
| Zero point vibrational energy | 0.31167486 | Eh |
| Total enthalpy | -816.45499699 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0254714 | Eh |
| Rotational entropy | 0.01576753 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06216001 | Eh |
| Final Gibbs free energy | -816.51715701 | Eh |
Report data
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