GENERAL INFO
| Title: | /Bare_ion/piperidine-N-prot/DFT_OptFreq betaOH_Thiofentanyl_Nprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451617 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C20H27N2O2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.716859 |
| S1 | C25 | 1.704221 |
| O2 | H42 | 0.958723 |
| O2 | C12 | 1.411881 |
| O3 | C14 | 1.231767 |
| N4 | C9 | 1.492057 |
| N4 | C11 | 1.484532 |
| N4 | C10 | 1.499645 |
| N4 | H52 | 1.044905 |
| N5 | C13 | 1.438127 |
| N5 | C6 | 1.474865 |
| N5 | C14 | 1.354663 |
| C6 | H26 | 1.087108 |
| C6 | C7 | 1.548734 |
| C6 | C8 | 1.534375 |
| C7 | H27 | 1.089087 |
| C7 | C9 | 1.522510 |
| C7 | H28 | 1.089033 |
| C8 | H29 | 1.089392 |
| C8 | H30 | 1.091078 |
| C8 | C10 | 1.527477 |
| C9 | H32 | 1.085443 |
| C9 | H31 | 1.090789 |
| C10 | H34 | 1.089661 |
| C10 | H33 | 1.088092 |
| C11 | H35 | 1.090434 |
| C11 | H36 | 1.089579 |
| C11 | C12 | 1.528676 |
| C12 | H37 | 1.095891 |
| C12 | C15 | 1.506334 |
| C13 | C17 | 1.386933 |
| C13 | C18 | 1.387782 |
| C14 | C16 | 1.511910 |
| C15 | C19 | 1.362509 |
| C16 | H38 | 1.092045 |
| C16 | H39 | 1.092498 |
| C16 | C20 | 1.518425 |
| C17 | C21 | 1.386670 |
| C17 | H40 | 1.083310 |
| C18 | C22 | 1.385677 |
| C18 | H41 | 1.083368 |
| C19 | C24 | 1.419051 |
| C19 | H43 | 1.081986 |
| C20 | H46 | 1.088919 |
| C20 | H45 | 1.088756 |
| C20 | H44 | 1.088937 |
| C21 | H47 | 1.081984 |
| C21 | C23 | 1.386434 |
| C22 | H48 | 1.081985 |
| C22 | C23 | 1.387473 |
| C23 | H49 | 1.081927 |
| C24 | H50 | 1.079995 |
| C24 | C25 | 1.358282 |
| C25 | H51 | 1.078161 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.42958720 | Eh |
| Nuclear Repulsion | 2577.80600945 | Eh |
| Electronic Energy | -4014.23559665 | Eh |
| One Electron Energy | -7063.64877721 | Eh |
| Two Electron Energy | 3049.41318056 | Eh |
| Potential Energy | -2867.63309179 | Eh |
| Kinetic Energy | 1431.20350459 | Eh |
| Virial Ratio | 2.00365153 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.37693 | 6.58975 | 0.21282 |
| y | 3.33009 | -1.82886 | 1.50122 |
| z | 7.32158 | -6.65927 | 0.66231 |
| μ [Debye] | 4.20559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.4295872 | Eh |
| Dispersion correction | -0.03306619 | Eh |
| Final Single Point Energy | -1436.47037437 | Eh |
| Nuclear Repulsion | 2577.80600945 | Eh |
| Zero point vibrational energy | 0.45204145 | Eh |
| Total enthalpy | -1435.99390105 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03684361 | Eh |
| Rotational entropy | 0.01673501 | Eh |
| Translational entropy | 0.02068346 | Eh |
| Final entropy | 0.07426207 | Eh |
| Final Gibbs free energy | -1436.06816312 | Eh |
Report data
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