GENERAL INFO
| Title: | Flucythrinate_CONF247_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459898 |
| 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 | 1.342224 |
| F2 | C27 | 1.356284 |
| O3 | C13 | 1.343877 |
| O3 | C16 | 1.425804 |
| O4 | C13 | 1.201213 |
| O5 | C19 | 1.371714 |
| O5 | C27 | 1.358305 |
| O6 | C28 | 1.367065 |
| O6 | C23 | 1.361029 |
| N7 | C24 | 1.148658 |
| C8 | C13 | 1.508990 |
| C8 | H34 | 1.094421 |
| C8 | C10 | 1.519007 |
| C8 | C9 | 1.534758 |
| C9 | C11 | 1.525242 |
| C9 | H35 | 1.094445 |
| C9 | C12 | 1.524324 |
| C10 | C14 | 1.391468 |
| C10 | C15 | 1.390454 |
| C11 | H36 | 1.092694 |
| C11 | H37 | 1.090753 |
| C11 | H38 | 1.091145 |
| C12 | H39 | 1.093005 |
| C12 | H40 | 1.090468 |
| C12 | H41 | 1.091139 |
| C14 | H42 | 1.083048 |
| C14 | C17 | 1.384519 |
| C15 | H43 | 1.082835 |
| C15 | C18 | 1.388035 |
| C16 | C24 | 1.463133 |
| C16 | H44 | 1.093949 |
| C16 | C20 | 1.509755 |
| C17 | C19 | 1.387965 |
| C17 | H45 | 1.082560 |
| C18 | C19 | 1.388166 |
| C18 | H46 | 1.081492 |
| C20 | C22 | 1.386516 |
| C20 | C21 | 1.390056 |
| C21 | C23 | 1.385069 |
| C21 | H47 | 1.084165 |
| C22 | H48 | 1.082384 |
| C22 | C25 | 1.388747 |
| C23 | C26 | 1.392364 |
| C25 | H49 | 1.082088 |
| C25 | C26 | 1.385809 |
| C26 | H50 | 1.082456 |
| C27 | H51 | 1.093040 |
| C28 | C30 | 1.389505 |
| C28 | C29 | 1.388528 |
| C29 | C31 | 1.386375 |
| C29 | H52 | 1.082179 |
| C30 | C32 | 1.388096 |
| C30 | H53 | 1.082659 |
| C31 | C33 | 1.387924 |
| C31 | H54 | 1.082373 |
| C32 | H55 | 1.082390 |
| C32 | C33 | 1.388158 |
| C33 | H56 | 1.081929 |
Solvation input
| CPCM Dielectric | -0.03683521Eh |
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 | -1560.11906873 | Eh |
| Nuclear Repulsion | 3476.94744815 | Eh |
| Electronic Energy | -5037.06651688 | Eh |
| One Electron Energy | -9044.77044747 | Eh |
| Two Electron Energy | 4007.70393059 | Eh |
| Potential Energy | -3113.75089399 | Eh |
| Kinetic Energy | 1553.63182527 | Eh |
| Virial Ratio | 2.00417553 | |
| Dispersion correction | -0.036798238 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.80801 | -21.03546 | -0.22745 |
| y | -9.05007 | 8.72298 | -0.32708 |
| z | 2.85931 | -3.98298 | -1.12367 |
| μ [Debye] | 3.03035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.11906873 | Eh |
| Final Single Point Energy | -1560.15586696 | |
| CPCM Dielectric | -0.03683521 | Eh |
| Nuclear Repulsion | 3476.94744815 | Eh |
| Dispersion correction | -0.036798238 | Eh |
Report data
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