GENERAL INFO
| Title: | Flucythrinate_CONF164_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459821 |
| 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 | 1.348866 |
| F2 | C27 | 1.348825 |
| O3 | C16 | 1.421820 |
| O3 | C13 | 1.344801 |
| O4 | C13 | 1.197256 |
| O5 | C19 | 1.383031 |
| O5 | C27 | 1.352906 |
| O6 | C28 | 1.367535 |
| O6 | C23 | 1.358945 |
| N7 | C24 | 1.148438 |
| C8 | C10 | 1.516592 |
| C8 | C13 | 1.511777 |
| C8 | H34 | 1.095695 |
| C8 | C9 | 1.535162 |
| C9 | C11 | 1.526127 |
| C9 | H35 | 1.094033 |
| C9 | C12 | 1.525018 |
| C10 | C15 | 1.391895 |
| C10 | C14 | 1.388623 |
| C11 | H36 | 1.088975 |
| C11 | H37 | 1.090444 |
| C11 | H38 | 1.092675 |
| C12 | H40 | 1.089406 |
| C12 | H39 | 1.092739 |
| C12 | H41 | 1.090343 |
| C14 | H42 | 1.082917 |
| C14 | C17 | 1.386217 |
| C15 | H43 | 1.082851 |
| C15 | C18 | 1.384441 |
| C16 | H44 | 1.094875 |
| C16 | C24 | 1.464112 |
| C16 | C20 | 1.510557 |
| C17 | H45 | 1.081217 |
| C17 | C19 | 1.383348 |
| C18 | H46 | 1.081346 |
| C18 | C19 | 1.383970 |
| C20 | C22 | 1.386130 |
| C20 | C21 | 1.388704 |
| C21 | C23 | 1.386213 |
| C21 | H47 | 1.083329 |
| C22 | C25 | 1.386246 |
| C22 | H48 | 1.081961 |
| C23 | C26 | 1.391606 |
| C25 | C26 | 1.384605 |
| C25 | H49 | 1.081639 |
| C26 | H50 | 1.082163 |
| C27 | H51 | 1.089494 |
| C28 | C30 | 1.389235 |
| C28 | C29 | 1.386025 |
| C29 | H52 | 1.081341 |
| C29 | C31 | 1.386983 |
| C30 | C32 | 1.385694 |
| C30 | H53 | 1.082662 |
| C31 | H54 | 1.082054 |
| C31 | C33 | 1.386381 |
| C32 | C33 | 1.387914 |
| C32 | H55 | 1.081918 |
| C33 | H56 | 1.081494 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09166509 | Eh |
| Nuclear Repulsion | 3428.30744791 | Eh |
| Electronic Energy | -4988.39911299 | Eh |
| One Electron Energy | -8947.93399419 | Eh |
| Two Electron Energy | 3959.53488120 | Eh |
| Potential Energy | -3113.82867497 | Eh |
| Kinetic Energy | 1553.73700989 | Eh |
| Virial Ratio | 2.00408992 | |
| Dispersion correction | -0.034604738 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.35323 | -18.16152 | -0.80829 |
| y | -2.53779 | 2.17249 | -0.36529 |
| z | -6.53460 | 5.52605 | -1.00854 |
| μ [Debye] | 3.41390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09166509 | Eh |
| Final Single Point Energy | -1560.12626983 | |
| Nuclear Repulsion | 3428.30744791 | Eh |
| Dispersion correction | -0.034604738 | Eh |
Report data
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