GENERAL INFO
| Title: | Flucythrinate_CONF682_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412494 |
| 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 | 1.352941 |
| F2 | C27 | 1.335200 |
| O3 | C13 | 1.340548 |
| O3 | C16 | 1.427499 |
| O4 | C13 | 1.199322 |
| O5 | C19 | 1.369808 |
| O5 | C27 | 1.356350 |
| O6 | C28 | 1.367505 |
| O6 | C23 | 1.357118 |
| N7 | C24 | 1.148294 |
| C8 | C13 | 1.512138 |
| C8 | H34 | 1.094721 |
| C8 | C10 | 1.516293 |
| C8 | C9 | 1.537389 |
| C9 | H35 | 1.094002 |
| C9 | C11 | 1.525887 |
| C9 | C12 | 1.524711 |
| C10 | C14 | 1.389228 |
| C10 | C15 | 1.390792 |
| C11 | H36 | 1.092439 |
| C11 | H37 | 1.089563 |
| C11 | H38 | 1.090398 |
| C12 | H41 | 1.089472 |
| C12 | H40 | 1.092683 |
| C12 | H39 | 1.090361 |
| C14 | H42 | 1.082286 |
| C14 | C17 | 1.386951 |
| C15 | C18 | 1.383393 |
| C15 | H43 | 1.082817 |
| C16 | C24 | 1.462969 |
| C16 | H44 | 1.094003 |
| C16 | C20 | 1.507067 |
| C17 | C19 | 1.388521 |
| C17 | H45 | 1.080956 |
| C18 | C19 | 1.387575 |
| C18 | H46 | 1.081835 |
| C20 | C21 | 1.388123 |
| C20 | C22 | 1.386970 |
| C21 | H47 | 1.083411 |
| C21 | C23 | 1.385306 |
| C22 | H48 | 1.081707 |
| C22 | C25 | 1.387174 |
| C23 | C26 | 1.391844 |
| C25 | H49 | 1.081662 |
| C25 | C26 | 1.384303 |
| C26 | H50 | 1.082116 |
| C27 | H51 | 1.095985 |
| C28 | C30 | 1.388933 |
| C28 | C29 | 1.386401 |
| C29 | H52 | 1.082043 |
| C29 | C31 | 1.386432 |
| C30 | H53 | 1.082349 |
| C30 | C32 | 1.386425 |
| C31 | C33 | 1.386672 |
| C31 | H54 | 1.081890 |
| C32 | H55 | 1.081098 |
| C32 | C33 | 1.387366 |
| C33 | H56 | 1.081490 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09408318 | Eh |
| Nuclear Repulsion | 3405.88626530 | Eh |
| Electronic Energy | -4965.98034848 | Eh |
| One Electron Energy | -8902.39131304 | Eh |
| Two Electron Energy | 3936.41096456 | Eh |
| Potential Energy | -3113.80889926 | Eh |
| Kinetic Energy | 1553.71481608 | Eh |
| Virial Ratio | 2.00410582 | |
| Dispersion correction | -0.033442642 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.53764 | -20.90563 | -0.36800 |
| y | -11.71598 | 10.23237 | -1.48361 |
| z | 2.58690 | -3.55430 | -0.96740 |
| μ [Debye] | 4.59803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09408318 | Eh |
| Final Single Point Energy | -1560.12752582 | |
| Nuclear Repulsion | 3405.8862653 | Eh |
| Dispersion correction | -0.033442642 | Eh |
Report data
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