GENERAL INFO
| Title: | Flucythrinate_CONF757_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459871 |
| 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 | 1.353914 |
| F2 | C27 | 1.335714 |
| O3 | C16 | 1.426396 |
| O3 | C13 | 1.344076 |
| O4 | C13 | 1.198010 |
| O5 | C19 | 1.369254 |
| O5 | C27 | 1.356176 |
| O6 | C23 | 1.360166 |
| O6 | C28 | 1.367032 |
| N7 | C24 | 1.148401 |
| C8 | C10 | 1.517857 |
| C8 | H34 | 1.095347 |
| C8 | C13 | 1.512152 |
| C8 | C9 | 1.534140 |
| C9 | C12 | 1.524514 |
| C9 | C11 | 1.525807 |
| C9 | H35 | 1.093927 |
| C10 | C15 | 1.389759 |
| C10 | C14 | 1.390154 |
| C11 | H37 | 1.092574 |
| C11 | H36 | 1.090394 |
| C11 | H38 | 1.089150 |
| C12 | H40 | 1.089496 |
| C12 | H39 | 1.092667 |
| C12 | H41 | 1.090358 |
| C14 | C17 | 1.383859 |
| C14 | H42 | 1.082994 |
| C15 | H43 | 1.082512 |
| C15 | C18 | 1.385878 |
| C16 | C24 | 1.462821 |
| C16 | C20 | 1.509621 |
| C16 | H44 | 1.094298 |
| C17 | H45 | 1.082018 |
| C17 | C19 | 1.387213 |
| C18 | C19 | 1.387710 |
| C18 | H46 | 1.081092 |
| C20 | C22 | 1.390165 |
| C20 | C21 | 1.386285 |
| C21 | C23 | 1.391084 |
| C21 | H47 | 1.082830 |
| C22 | H48 | 1.082279 |
| C22 | C25 | 1.383163 |
| C23 | C26 | 1.386708 |
| C25 | H49 | 1.081439 |
| C25 | C26 | 1.385795 |
| C26 | H50 | 1.081846 |
| C27 | H51 | 1.095504 |
| C28 | C30 | 1.389566 |
| C28 | C29 | 1.386460 |
| C29 | C31 | 1.386955 |
| C29 | H52 | 1.082287 |
| C30 | H53 | 1.082986 |
| C30 | C32 | 1.385850 |
| C31 | H54 | 1.082263 |
| C31 | C33 | 1.386689 |
| C32 | H55 | 1.082235 |
| C32 | C33 | 1.388088 |
| C33 | H56 | 1.081440 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09096889 | Eh |
| Nuclear Repulsion | 3422.22734913 | Eh |
| Electronic Energy | -4982.31831802 | Eh |
| One Electron Energy | -8935.18620960 | Eh |
| Two Electron Energy | 3952.86789158 | Eh |
| Potential Energy | -3113.80972198 | Eh |
| Kinetic Energy | 1553.71875309 | Eh |
| Virial Ratio | 2.00410127 | |
| Dispersion correction | -0.035067322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.52857 | -20.78386 | -0.25529 |
| y | -3.72192 | 2.62091 | -1.10101 |
| z | -23.81301 | 22.75018 | -1.06282 |
| μ [Debye] | 3.94347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09096889 | Eh |
| Final Single Point Energy | -1560.12603621 | |
| Nuclear Repulsion | 3422.22734913 | Eh |
| Dispersion correction | -0.035067322 | Eh |
Report data
This HTML file
