GENERAL INFO
| Title: | /Pesticides and Pharmaceuticals/DFT_OptFreq Fluoxetine |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500818 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C17H19F3NO |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.387656 |
| C1 | H7 | 1.081879 |
| C1 | C6 | 1.385419 |
| C2 | C3 | 1.385258 |
| C2 | H8 | 1.082064 |
| C3 | H9 | 1.084771 |
| C3 | C4 | 1.391195 |
| C4 | C5 | 1.389562 |
| C4 | C12 | 1.515713 |
| C5 | H10 | 1.083692 |
| C5 | C6 | 1.388151 |
| C6 | H11 | 1.082269 |
| C12 | H26 | 1.093137 |
| C12 | O13 | 1.429028 |
| C12 | C14 | 1.533393 |
| O13 | C27 | 1.379650 |
| C14 | H16 | 1.090015 |
| C14 | H17 | 1.092641 |
| C14 | C15 | 1.518508 |
| C15 | H19 | 1.089603 |
| C15 | H18 | 1.088699 |
| C15 | N41 | 1.502719 |
| C20 | H23 | 1.087107 |
| C20 | N41 | 1.484057 |
| C20 | H24 | 1.086924 |
| C20 | H25 | 1.086743 |
| H21 | N41 | 1.033016 |
| H22 | N41 | 1.018030 |
| C27 | C29 | 1.389578 |
| C27 | C28 | 1.383218 |
| C28 | H31 | 1.080080 |
| C28 | C30 | 1.389337 |
| C29 | C32 | 1.378540 |
| C29 | H33 | 1.082502 |
| C30 | H35 | 1.080949 |
| C30 | C34 | 1.381148 |
| C32 | H36 | 1.082186 |
| C32 | C34 | 1.390546 |
| C34 | C37 | 1.507313 |
| C37 | F39 | 1.335354 |
| C37 | F38 | 1.341488 |
| C37 | F40 | 1.340017 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1088.66224740233474 | Eh |
| Nuclear Repulsion | 1846.35537829442774 | Eh |
| Electronic Energy | -2935.01762527053233 | Eh |
| One Electron Energy | -5136.69574727254439 | Eh |
| Two Electron Energy | 2201.67812200201206 | Eh |
| Potential Energy | -2172.86377271837046 | Eh |
| Kinetic Energy | 1084.20152531603594 | Eh |
| Virial Ratio | 2.00411429239135 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.493374224 | -1.226164044 | 2.267210180 |
| y | -16.939107597 | 14.482656900 | -2.456450697 |
| z | 50.554283358 | -44.458517379 | 6.095765979 |
| μ [Debye] | 17.671027740 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1709.522492692 | -1776.535496510 | -67.013003818 |
| yy | 1066.826233833 | -1143.396768625 | -76.570534792 |
| zz | 5626.819888530 | -5688.980861427 | -62.160972898 |
| xy | -33.963092619 | 22.183212882 | -11.779879737 |
| xz | -517.290423027 | 529.373756514 | 12.083333488 |
| yz | -1498.752507640 | 1487.736019753 | -11.016487887 |
| 1/3 trace | -68.581504 |
| Anisotropy | 37.14389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1088.6622474 | Eh |
| Dispersion correction | -0.0203655 | Eh |
| Final Single Point Energy | -1088.68541395 | Eh |
| Nuclear Repulsion | 1846.35537829 | Eh |
| Zero point vibrational energy | 0.34029051 | Eh |
| Total enthalpy | -1088.32430289 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03096056 | Eh |
| Rotational entropy | 0.01662691 | Eh |
| Translational entropy | 0.02047516 | Eh |
| Final entropy | 0.06806264 | Eh |
| Final Gibbs free energy | -1088.39236553 | Eh |
Report data
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