GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-17-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472542 |
| 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 | 1.427321 |
| C1 | H37 | 1.088562 |
| C1 | W6 | 2.332517 |
| C1 | C5 | 1.427173 |
| C2 | C3 | 1.410706 |
| C2 | H38 | 1.089337 |
| C2 | W6 | 2.360228 |
| C3 | H35 | 1.088440 |
| C3 | C4 | 1.436655 |
| C3 | W6 | 2.380444 |
| C4 | H36 | 1.088511 |
| C4 | C5 | 1.408870 |
| C5 | W6 | 2.400984 |
| C5 | H34 | 1.088660 |
| W6 | C8 | 2.192638 |
| W6 | C10 | 2.177943 |
| W6 | N17 | 1.779725 |
| W6 | C23 | 2.308762 |
| C7 | C23 | 1.837024 |
| C7 | C19 | 1.523098 |
| C7 | C13 | 1.526005 |
| C7 | C8 | 1.468387 |
| C8 | H9 | 1.093019 |
| C8 | C10 | 1.434932 |
| C10 | H12 | 1.093610 |
| C10 | H11 | 1.097694 |
| C13 | H14 | 1.097375 |
| C13 | H16 | 1.102558 |
| C13 | H15 | 1.099748 |
| N17 | O18 | 1.188360 |
| C19 | H20 | 1.100533 |
| C19 | H21 | 1.098271 |
| C19 | H22 | 1.099214 |
| C23 | C24 | 1.417620 |
| C23 | C25 | 1.412791 |
| C24 | H27 | 1.092310 |
| C24 | C26 | 1.388430 |
| C25 | C28 | 1.391359 |
| C25 | H29 | 1.090972 |
| C26 | C30 | 1.397091 |
| C26 | H31 | 1.092725 |
| C28 | H32 | 1.093099 |
| C28 | C30 | 1.394511 |
| C30 | H33 | 1.092436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.73184626 | Eh |
| Nuclear Repulsion | 1633.00327231 | Eh |
| Electronic Energy | -2449.73511857 | Eh |
| One Electron Energy | -4374.87402314 | Eh |
| Two Electron Energy | 1925.13890457 | Eh |
| Potential Energy | -1581.49231709 | Eh |
| Kinetic Energy | 764.76047083 | Eh |
| Virial Ratio | 2.06795772 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.09591 | -109.58200 | 0.51392 |
| y | 8.46692 | -8.87885 | -0.41194 |
| z | 33.81751 | -32.40942 | 1.40809 |
| μ [Debye] | 3.95127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.73184626 | Eh |
| Dispersion correction | -0.05352982 | Eh |
| Final Single Point Energy | -816.78537608 | Eh |
| Nuclear Repulsion | 1633.00327231 | Eh |
| Zero point vibrational energy | 0.31166747 | Eh |
| Total enthalpy | -816.45503199 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02545741 | Eh |
| Rotational entropy | 0.01576805 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06214655 | Eh |
| Final Gibbs free energy | -816.51717853 | Eh |
Report data
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