GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-17-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492624 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C16H19NOW |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.427301 |
| C1 | H37 | 1.088559 |
| C1 | W6 | 2.332516 |
| C1 | C5 | 1.427157 |
| C2 | C3 | 1.410695 |
| C2 | H38 | 1.089337 |
| C2 | W6 | 2.360227 |
| C3 | H35 | 1.088440 |
| C3 | C4 | 1.436639 |
| C3 | W6 | 2.380454 |
| C4 | H36 | 1.088510 |
| C4 | C5 | 1.408866 |
| C5 | W6 | 2.400994 |
| C5 | H34 | 1.088659 |
| W6 | C8 | 2.192642 |
| W6 | C10 | 2.177958 |
| W6 | N17 | 1.779718 |
| W6 | C23 | 2.308780 |
| C7 | C23 | 1.837060 |
| C7 | C19 | 1.523099 |
| C7 | C13 | 1.526004 |
| C7 | C8 | 1.468384 |
| C8 | H9 | 1.093019 |
| C8 | C10 | 1.434910 |
| C10 | H12 | 1.093609 |
| C10 | H11 | 1.097693 |
| C13 | H14 | 1.097375 |
| C13 | H16 | 1.102559 |
| C13 | H15 | 1.099748 |
| N17 | O18 | 1.188359 |
| C19 | H20 | 1.100533 |
| C19 | H21 | 1.098271 |
| C19 | H22 | 1.099204 |
| C23 | C24 | 1.417620 |
| C23 | C25 | 1.412791 |
| C24 | H27 | 1.092310 |
| C24 | C26 | 1.388430 |
| C25 | C28 | 1.391358 |
| C25 | H29 | 1.090970 |
| C26 | C30 | 1.397088 |
| C26 | H31 | 1.092726 |
| C28 | H32 | 1.093099 |
| C28 | C30 | 1.394512 |
| C30 | H33 | 1.092436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.73184628 | Eh |
| Nuclear Repulsion | 1633.00113455 | Eh |
| Electronic Energy | -2449.73298083 | Eh |
| One Electron Energy | -4374.86973670 | Eh |
| Two Electron Energy | 1925.13675586 | Eh |
| Potential Energy | -1581.49249622 | Eh |
| Kinetic Energy | 764.76064993 | Eh |
| Virial Ratio | 2.06795747 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.10992 | -109.59482 | 0.51509 |
| y | 8.49975 | -8.91283 | -0.41308 |
| z | 33.76014 | -32.35273 | 1.40740 |
| μ [Debye] | 3.95144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.73184628 | Eh |
| Dispersion correction | -0.05352958 | Eh |
| Final Single Point Energy | -816.78537586 | Eh |
| Nuclear Repulsion | 1633.00113455 | Eh |
| Zero point vibrational energy | 0.31166738 | Eh |
| Total enthalpy | -816.45503107 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02546134 | Eh |
| Rotational entropy | 0.01576805 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06215048 | Eh |
| Final Gibbs free energy | -816.51718155 | Eh |
Report data
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