GENERAL INFO
| Title: | Flucythrinate_CONF871_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459947 |
| 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 | 1.354583 |
| F2 | C27 | 1.343821 |
| O3 | C13 | 1.338764 |
| O3 | C16 | 1.417149 |
| O4 | C13 | 1.201624 |
| O5 | C27 | 1.357060 |
| O5 | C19 | 1.372615 |
| O6 | C23 | 1.360021 |
| O6 | C28 | 1.369800 |
| N7 | C24 | 1.148619 |
| C8 | C9 | 1.539204 |
| C8 | H34 | 1.093613 |
| C8 | C10 | 1.516939 |
| C8 | C13 | 1.511729 |
| C9 | H35 | 1.093699 |
| C9 | C12 | 1.523505 |
| C9 | C11 | 1.525582 |
| C10 | C14 | 1.388539 |
| C10 | C15 | 1.394165 |
| C11 | H38 | 1.090727 |
| C11 | H36 | 1.092312 |
| C11 | H37 | 1.091940 |
| C12 | H39 | 1.092267 |
| C12 | H41 | 1.090648 |
| C12 | H40 | 1.090216 |
| C14 | H42 | 1.083236 |
| C14 | C17 | 1.389158 |
| C15 | H43 | 1.082124 |
| C15 | C18 | 1.382955 |
| C16 | C24 | 1.470373 |
| C16 | H44 | 1.094291 |
| C16 | C20 | 1.508553 |
| C17 | H45 | 1.081984 |
| C17 | C19 | 1.386139 |
| C18 | C19 | 1.388807 |
| C18 | H46 | 1.082747 |
| C20 | C21 | 1.392229 |
| C20 | C22 | 1.384997 |
| C21 | C23 | 1.386578 |
| C21 | H47 | 1.083372 |
| C22 | H48 | 1.082431 |
| C22 | C25 | 1.389191 |
| C23 | C26 | 1.392883 |
| C25 | H49 | 1.081801 |
| C25 | C26 | 1.382415 |
| C26 | H50 | 1.082698 |
| C27 | H51 | 1.093111 |
| C28 | C30 | 1.389904 |
| C28 | C29 | 1.388053 |
| C29 | H52 | 1.082911 |
| C29 | C31 | 1.387418 |
| C30 | C32 | 1.387927 |
| C30 | H53 | 1.082890 |
| C31 | C33 | 1.387375 |
| C31 | H54 | 1.082346 |
| C32 | C33 | 1.388412 |
| C32 | H55 | 1.082369 |
| C33 | H56 | 1.081163 |
Solvation input
| CPCM Dielectric | -0.03808351Eh |
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 | -1560.11884027 | Eh |
| Nuclear Repulsion | 3434.37627291 | Eh |
| Electronic Energy | -4994.49511318 | Eh |
| One Electron Energy | -8959.77384849 | Eh |
| Two Electron Energy | 3965.27873530 | Eh |
| Potential Energy | -3113.76251220 | Eh |
| Kinetic Energy | 1553.64367193 | Eh |
| Virial Ratio | 2.00416773 | |
| Dispersion correction | -0.034574501 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.22681 | -23.02533 | 1.20148 |
| y | -1.56103 | 1.98492 | 0.42389 |
| z | -21.65649 | 19.60289 | -2.05359 |
| μ [Debye] | 6.14279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.11884027 | Eh |
| Final Single Point Energy | -1560.15341477 | |
| CPCM Dielectric | -0.03808351 | Eh |
| Nuclear Repulsion | 3434.37627291 | Eh |
| Dispersion correction | -0.034574501 | Eh |
Report data
This HTML file
