GENERAL INFO
| Title: | Flucythrinate_CONF277_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419344 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.336000 |
| F2 | C27 | 1.353865 |
| O3 | C13 | 1.345194 |
| O3 | C16 | 1.428017 |
| O4 | C13 | 1.197402 |
| O5 | C27 | 1.355210 |
| O5 | C19 | 1.369645 |
| O6 | C28 | 1.368646 |
| O6 | C23 | 1.358236 |
| N7 | C24 | 1.148471 |
| C8 | H34 | 1.094942 |
| C8 | C10 | 1.518922 |
| C8 | C9 | 1.531361 |
| C8 | C13 | 1.514101 |
| C9 | C12 | 1.524468 |
| C9 | H35 | 1.093598 |
| C9 | C11 | 1.526091 |
| C10 | C15 | 1.393110 |
| C10 | C14 | 1.387218 |
| C11 | H36 | 1.090355 |
| C11 | H37 | 1.092546 |
| C11 | H38 | 1.089448 |
| C12 | H40 | 1.089644 |
| C12 | H39 | 1.092476 |
| C12 | H41 | 1.090346 |
| C14 | H42 | 1.082542 |
| C14 | C17 | 1.387149 |
| C15 | H43 | 1.082326 |
| C15 | C18 | 1.381647 |
| C16 | H44 | 1.094098 |
| C16 | C24 | 1.462180 |
| C16 | C20 | 1.508827 |
| C17 | H45 | 1.080849 |
| C17 | C19 | 1.386074 |
| C18 | C19 | 1.387619 |
| C18 | H46 | 1.081482 |
| C20 | C22 | 1.388749 |
| C20 | C21 | 1.388527 |
| C21 | C23 | 1.387782 |
| C21 | H47 | 1.083006 |
| C22 | H48 | 1.082458 |
| C22 | C25 | 1.385732 |
| C23 | C26 | 1.389695 |
| C25 | H49 | 1.081767 |
| C25 | C26 | 1.385282 |
| C26 | H50 | 1.081772 |
| C27 | H51 | 1.095742 |
| C28 | C29 | 1.388999 |
| C28 | C30 | 1.385780 |
| C29 | H52 | 1.082643 |
| C29 | C31 | 1.385749 |
| C30 | C32 | 1.387018 |
| C30 | H53 | 1.081221 |
| C31 | H54 | 1.081920 |
| C31 | C33 | 1.387712 |
| C32 | C33 | 1.386490 |
| C32 | H55 | 1.081838 |
| C33 | H56 | 1.081468 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.08998957 | Eh |
| Nuclear Repulsion | 3493.27921619 | Eh |
| Electronic Energy | -5053.36920576 | Eh |
| One Electron Energy | -9077.44683985 | Eh |
| Two Electron Energy | 4024.07763409 | Eh |
| Potential Energy | -3113.81699713 | Eh |
| Kinetic Energy | 1553.72700756 | Eh |
| Virial Ratio | 2.00409530 | |
| Dispersion correction | -0.037193798 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.53227 | -20.39475 | -0.86248 |
| y | -11.33902 | 10.02730 | -1.31172 |
| z | -10.86370 | 10.81685 | -0.04684 |
| μ [Debye] | 3.99207 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.08998957 | Eh |
| Final Single Point Energy | -1560.12718337 | |
| Nuclear Repulsion | 3493.27921619 | Eh |
| Dispersion correction | -0.037193798 | Eh |
Report data
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