GENERAL INFO
| Title: | /Bare_ion/O-prot/DFT_OptFreq AcetylFentanyl_Oprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451645 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H27N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.312819 |
| O1 | H51 | 0.961374 |
| N2 | C9 | 1.446102 |
| N2 | C7 | 1.437483 |
| N2 | C8 | 1.439513 |
| N3 | C12 | 1.293987 |
| N3 | C4 | 1.502996 |
| N3 | C11 | 1.449990 |
| C4 | H25 | 1.089037 |
| C4 | C6 | 1.522203 |
| C4 | C5 | 1.526338 |
| C5 | H26 | 1.091392 |
| C5 | H27 | 1.092394 |
| C5 | C7 | 1.526851 |
| C6 | H28 | 1.092087 |
| C6 | C8 | 1.526720 |
| C6 | H29 | 1.090305 |
| C7 | H31 | 1.089648 |
| C7 | H30 | 1.105105 |
| C8 | H32 | 1.089051 |
| C8 | H33 | 1.104790 |
| C9 | C10 | 1.536839 |
| C9 | H34 | 1.091188 |
| C9 | H35 | 1.100007 |
| C10 | C13 | 1.507597 |
| C10 | H37 | 1.092005 |
| C10 | H36 | 1.091680 |
| C11 | C15 | 1.384299 |
| C11 | C14 | 1.385629 |
| C12 | C16 | 1.487100 |
| C13 | C17 | 1.390068 |
| C13 | C18 | 1.391987 |
| C14 | H38 | 1.082438 |
| C14 | C19 | 1.385037 |
| C15 | H39 | 1.081855 |
| C15 | C20 | 1.386530 |
| C16 | H40 | 1.092045 |
| C16 | H41 | 1.091027 |
| C16 | H42 | 1.083611 |
| C17 | C22 | 1.387848 |
| C17 | H43 | 1.084716 |
| C18 | H44 | 1.084458 |
| C18 | C23 | 1.385674 |
| C19 | H45 | 1.081681 |
| C19 | C21 | 1.387856 |
| C20 | H46 | 1.081448 |
| C20 | C21 | 1.385717 |
| C21 | H47 | 1.081870 |
| C22 | C24 | 1.385826 |
| C22 | H48 | 1.083259 |
| C23 | C24 | 1.388286 |
| C23 | H49 | 1.082879 |
| C24 | H50 | 1.082804 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1001.07801478 | Eh |
| Nuclear Repulsion | 2196.18578892 | Eh |
| Electronic Energy | -3197.26380370 | Eh |
| One Electron Energy | -5700.40404792 | Eh |
| Two Electron Energy | 2503.14024422 | Eh |
| Potential Energy | -1997.66457411 | Eh |
| Kinetic Energy | 996.58655934 | Eh |
| Virial Ratio | 2.00450684 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.09994 | 6.66824 | 4.56829 |
| y | -6.38465 | 5.21731 | -1.16734 |
| z | 0.11958 | 0.18926 | 0.30884 |
| μ [Debye] | 12.01047 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1001.07801478 | Eh |
| Dispersion correction | -0.03077308 | Eh |
| Final Single Point Energy | -1001.11488445 | Eh |
| Nuclear Repulsion | 2196.18578892 | Eh |
| Zero point vibrational energy | 0.44965 | Eh |
| Total enthalpy | -1000.642382 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0346375 | Eh |
| Rotational entropy | 0.01647794 | Eh |
| Translational entropy | 0.02053381 | Eh |
| Final entropy | 0.07164925 | Eh |
| Final Gibbs free energy | -1000.71403126 | Eh |
Report data
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