GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-17-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472644 |
| 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 | 1.427610 |
| C1 | H37 | 1.088661 |
| C1 | W6 | 2.331969 |
| C1 | C5 | 1.426171 |
| C2 | C3 | 1.409723 |
| C2 | H38 | 1.089217 |
| C2 | W6 | 2.367877 |
| C3 | H35 | 1.088356 |
| C3 | C4 | 1.435937 |
| C3 | W6 | 2.385217 |
| C4 | H36 | 1.088497 |
| C4 | C5 | 1.411291 |
| C5 | W6 | 2.389176 |
| C5 | H34 | 1.088548 |
| W6 | C8 | 2.192495 |
| W6 | C10 | 2.177400 |
| W6 | N17 | 1.780550 |
| W6 | C23 | 2.309331 |
| C7 | C23 | 1.836487 |
| C7 | C19 | 1.522911 |
| C7 | C13 | 1.526015 |
| C7 | C8 | 1.468339 |
| C8 | H9 | 1.093082 |
| C8 | C10 | 1.434968 |
| C10 | H12 | 1.093749 |
| C10 | H11 | 1.097740 |
| C13 | H14 | 1.097316 |
| C13 | H16 | 1.102505 |
| C13 | H15 | 1.099751 |
| N17 | O18 | 1.188342 |
| C19 | H20 | 1.100596 |
| C19 | H21 | 1.098279 |
| C19 | H22 | 1.098997 |
| C23 | C24 | 1.417491 |
| C23 | C25 | 1.412844 |
| C24 | H27 | 1.092360 |
| C24 | C26 | 1.388562 |
| C25 | C28 | 1.391268 |
| C25 | H29 | 1.091241 |
| C26 | H31 | 1.092758 |
| C26 | C30 | 1.396978 |
| C28 | H32 | 1.093095 |
| C28 | C30 | 1.394696 |
| C30 | H33 | 1.092413 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.73184924 | Eh |
| Nuclear Repulsion | 1632.73580065 | Eh |
| Electronic Energy | -2449.46764989 | Eh |
| One Electron Energy | -4374.34285689 | Eh |
| Two Electron Energy | 1924.87520701 | Eh |
| Potential Energy | -1581.49334995 | Eh |
| Kinetic Energy | 764.76150071 | Eh |
| Virial Ratio | 2.06795628 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.14632 | -109.60956 | 0.53677 |
| y | 9.25352 | -9.65425 | -0.40073 |
| z | 32.95722 | -31.55780 | 1.39942 |
| μ [Debye] | 3.94354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.73184924 | Eh |
| Dispersion correction | -0.05350755 | Eh |
| Final Single Point Energy | -816.78535679 | Eh |
| Nuclear Repulsion | 1632.73580065 | Eh |
| Zero point vibrational energy | 0.31167659 | Eh |
| Total enthalpy | -816.45500506 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02546611 | Eh |
| Rotational entropy | 0.01576864 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06215584 | Eh |
| Final Gibbs free energy | -816.5171609 | Eh |
Report data
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