GENERAL INFO
| Title: | Flucythrinate_CONF482_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459857 |
| 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 | 1.336077 |
| F2 | C27 | 1.352198 |
| O3 | C16 | 1.417150 |
| O3 | C13 | 1.347004 |
| O4 | C13 | 1.197578 |
| O5 | C19 | 1.363971 |
| O5 | C27 | 1.361250 |
| O6 | C23 | 1.362711 |
| O6 | C28 | 1.360266 |
| N7 | C24 | 1.148555 |
| C8 | C10 | 1.514469 |
| C8 | C13 | 1.511350 |
| C8 | H34 | 1.094936 |
| C8 | C9 | 1.543672 |
| C9 | C12 | 1.526557 |
| C9 | H35 | 1.095905 |
| C9 | C11 | 1.523781 |
| C10 | C14 | 1.391942 |
| C10 | C15 | 1.389418 |
| C11 | H38 | 1.090804 |
| C11 | H36 | 1.088468 |
| C11 | H37 | 1.089380 |
| C12 | H39 | 1.092030 |
| C12 | H41 | 1.090097 |
| C12 | H40 | 1.090297 |
| C14 | H42 | 1.083450 |
| C14 | C17 | 1.382259 |
| C15 | H43 | 1.082834 |
| C15 | C18 | 1.387646 |
| C16 | H44 | 1.095391 |
| C16 | C24 | 1.465285 |
| C16 | C20 | 1.511016 |
| C17 | C19 | 1.388864 |
| C17 | H45 | 1.081884 |
| C18 | H46 | 1.080711 |
| C18 | C19 | 1.388340 |
| C20 | C21 | 1.389046 |
| C20 | C22 | 1.385527 |
| C21 | C23 | 1.384661 |
| C21 | H47 | 1.082914 |
| C22 | H48 | 1.082352 |
| C22 | C25 | 1.387094 |
| C23 | C26 | 1.390241 |
| C25 | H49 | 1.081495 |
| C25 | C26 | 1.383885 |
| C26 | H50 | 1.082409 |
| C27 | H51 | 1.092762 |
| C28 | C29 | 1.391027 |
| C28 | C30 | 1.390476 |
| C29 | C31 | 1.388326 |
| C29 | H52 | 1.082053 |
| C30 | C32 | 1.385369 |
| C30 | H53 | 1.082019 |
| C31 | C33 | 1.386182 |
| C31 | H54 | 1.081911 |
| C32 | H55 | 1.081688 |
| C32 | C33 | 1.388079 |
| C33 | H56 | 1.080996 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09161223 | Eh |
| Nuclear Repulsion | 3455.59273714 | Eh |
| Electronic Energy | -5015.68434937 | Eh |
| One Electron Energy | -9001.60165378 | Eh |
| Two Electron Energy | 3985.91730442 | Eh |
| Potential Energy | -3113.80231493 | Eh |
| Kinetic Energy | 1553.71070270 | Eh |
| Virial Ratio | 2.00410688 | |
| Dispersion correction | -0.035474287 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.00175 | -22.07921 | -0.07746 |
| y | -7.15920 | 7.09402 | -0.06518 |
| z | -14.24596 | 13.04063 | -1.20532 |
| μ [Debye] | 3.07447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09161223 | Eh |
| Final Single Point Energy | -1560.12708652 | |
| Nuclear Repulsion | 3455.59273714 | Eh |
| Dispersion correction | -0.035474287 | Eh |
Report data
This HTML file
