GENERAL INFO
| Title: | Flucythrinate_CONF446_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459915 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.341793 |
| F2 | C27 | 1.356487 |
| O3 | C13 | 1.343772 |
| O3 | C16 | 1.420064 |
| O4 | C13 | 1.200431 |
| O5 | C27 | 1.358381 |
| O5 | C19 | 1.371049 |
| O6 | C28 | 1.366845 |
| O6 | C23 | 1.362795 |
| N7 | C24 | 1.148667 |
| C8 | C13 | 1.509785 |
| C8 | H34 | 1.095426 |
| C8 | C10 | 1.513684 |
| C8 | C9 | 1.544479 |
| C9 | C11 | 1.524761 |
| C9 | H35 | 1.094670 |
| C9 | C12 | 1.524448 |
| C10 | C15 | 1.392704 |
| C10 | C14 | 1.391323 |
| C11 | H36 | 1.092265 |
| C11 | H37 | 1.091735 |
| C11 | H38 | 1.091151 |
| C12 | H40 | 1.091389 |
| C12 | H39 | 1.091435 |
| C12 | H41 | 1.089316 |
| C14 | H42 | 1.083329 |
| C14 | C17 | 1.388036 |
| C15 | H43 | 1.083075 |
| C15 | C18 | 1.384251 |
| C16 | C24 | 1.464662 |
| C16 | C20 | 1.511130 |
| C16 | H44 | 1.095080 |
| C17 | C19 | 1.387146 |
| C17 | H45 | 1.081451 |
| C18 | H46 | 1.082684 |
| C18 | C19 | 1.387319 |
| C20 | C21 | 1.388832 |
| C20 | C22 | 1.386633 |
| C21 | C23 | 1.385953 |
| C21 | H47 | 1.083531 |
| C22 | C25 | 1.387994 |
| C22 | H48 | 1.082528 |
| C23 | C26 | 1.390641 |
| C25 | H49 | 1.082015 |
| C25 | C26 | 1.385781 |
| C26 | H50 | 1.082556 |
| C27 | H51 | 1.092266 |
| C28 | C29 | 1.388750 |
| C28 | C30 | 1.389840 |
| C29 | H52 | 1.082949 |
| C29 | C31 | 1.386843 |
| C30 | H53 | 1.082771 |
| C30 | C32 | 1.388036 |
| C31 | H54 | 1.082440 |
| C31 | C33 | 1.388103 |
| C32 | C33 | 1.387892 |
| C32 | H55 | 1.082395 |
| C33 | H56 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03628192Eh |
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 | -1560.11793075 | Eh |
| Nuclear Repulsion | 3452.03663872 | Eh |
| Electronic Energy | -5012.15456947 | Eh |
| One Electron Energy | -8994.65427454 | Eh |
| Two Electron Energy | 3982.49970508 | Eh |
| Potential Energy | -3113.75845356 | Eh |
| Kinetic Energy | 1553.64052281 | Eh |
| Virial Ratio | 2.00416918 | |
| Dispersion correction | -0.035550917 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.95703 | -17.77331 | 0.18372 |
| y | -7.81332 | 7.89464 | 0.08132 |
| z | -16.43388 | 14.85722 | -1.57666 |
| μ [Debye] | 4.03996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.11793075 | Eh |
| Final Single Point Energy | -1560.15348166 | |
| CPCM Dielectric | -0.03628192 | Eh |
| Nuclear Repulsion | 3452.03663872 | Eh |
| Dispersion correction | -0.035550917 | Eh |
Report data
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