GENERAL INFO
| Title: | Flucythrinate_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419275 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.354532 |
| F2 | C27 | 1.353981 |
| O3 | C13 | 1.342268 |
| O3 | C16 | 1.419098 |
| O4 | C13 | 1.200898 |
| O5 | C27 | 1.350943 |
| O5 | C19 | 1.374601 |
| O6 | C28 | 1.366309 |
| O6 | C23 | 1.363136 |
| N7 | C24 | 1.148284 |
| C8 | C10 | 1.516043 |
| C8 | H34 | 1.094567 |
| C8 | C9 | 1.535263 |
| C8 | C13 | 1.510289 |
| C9 | C11 | 1.525295 |
| C9 | H35 | 1.094278 |
| C9 | C12 | 1.524301 |
| C10 | C15 | 1.393016 |
| C10 | C14 | 1.386893 |
| C11 | H36 | 1.090814 |
| C11 | H37 | 1.091064 |
| C11 | H38 | 1.092688 |
| C12 | H40 | 1.090305 |
| C12 | H39 | 1.092905 |
| C12 | H41 | 1.091016 |
| C14 | C17 | 1.389617 |
| C14 | H42 | 1.083212 |
| C15 | C18 | 1.382325 |
| C15 | H43 | 1.083139 |
| C16 | C24 | 1.464417 |
| C16 | C20 | 1.512551 |
| C16 | H44 | 1.095292 |
| C17 | H45 | 1.079606 |
| C17 | C19 | 1.388086 |
| C18 | C19 | 1.389668 |
| C18 | H46 | 1.082260 |
| C20 | C21 | 1.389061 |
| C20 | C22 | 1.386920 |
| C21 | C23 | 1.386199 |
| C21 | H47 | 1.083503 |
| C22 | H48 | 1.082751 |
| C22 | C25 | 1.387728 |
| C23 | C26 | 1.390352 |
| C25 | H49 | 1.081975 |
| C25 | C26 | 1.385538 |
| C26 | H50 | 1.082617 |
| C27 | H51 | 1.088637 |
| C28 | C29 | 1.388789 |
| C28 | C30 | 1.389404 |
| C29 | C31 | 1.386503 |
| C29 | H52 | 1.082766 |
| C30 | H53 | 1.082295 |
| C30 | C32 | 1.387893 |
| C31 | H54 | 1.082492 |
| C31 | C33 | 1.388712 |
| C32 | H55 | 1.082564 |
| C32 | C33 | 1.387860 |
| C33 | H56 | 1.082004 |
Solvation input
| CPCM Dielectric | -0.03592184Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.11865388 | Eh |
| Nuclear Repulsion | 3492.60965247 | Eh |
| Electronic Energy | -5052.72830635 | Eh |
| One Electron Energy | -9077.23125591 | Eh |
| Two Electron Energy | 4024.50294956 | Eh |
| Potential Energy | -3113.77110525 | Eh |
| Kinetic Energy | 1553.65245137 | Eh |
| Virial Ratio | 2.00416194 | |
| Dispersion correction | -0.036574780 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.52478 | -18.42245 | -0.89767 |
| y | -8.73793 | 8.20777 | -0.53016 |
| z | -17.85001 | 15.99533 | -1.85468 |
| μ [Debye] | 5.40795 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.11865388 | Eh |
| Final Single Point Energy | -1560.15522866 | |
| CPCM Dielectric | -0.03592184 | Eh |
| Nuclear Repulsion | 3492.60965247 | Eh |
| Dispersion correction | -0.036574780 | Eh |
Report data
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