GENERAL INFO
| Title: | Flucythrinate_CONF316_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412519 |
| 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 | 1.351322 |
| F2 | C27 | 1.351107 |
| O3 | C16 | 1.429734 |
| O3 | C13 | 1.340859 |
| O4 | C13 | 1.198676 |
| O5 | C19 | 1.383141 |
| O5 | C27 | 1.350425 |
| O6 | C28 | 1.364507 |
| O6 | C23 | 1.360592 |
| N7 | C24 | 1.148305 |
| C8 | C9 | 1.534142 |
| C8 | C10 | 1.517626 |
| C8 | H34 | 1.094492 |
| C8 | C13 | 1.512872 |
| C9 | H35 | 1.093629 |
| C9 | C12 | 1.524383 |
| C9 | C11 | 1.525718 |
| C10 | C15 | 1.392286 |
| C10 | C14 | 1.388795 |
| C11 | H37 | 1.089964 |
| C11 | H36 | 1.092396 |
| C11 | H38 | 1.090294 |
| C12 | H39 | 1.092487 |
| C12 | H41 | 1.090306 |
| C12 | H40 | 1.089513 |
| C14 | H42 | 1.082688 |
| C14 | C17 | 1.386981 |
| C15 | H43 | 1.082207 |
| C15 | C18 | 1.383758 |
| C16 | C24 | 1.462308 |
| C16 | C20 | 1.507641 |
| C16 | H44 | 1.093900 |
| C17 | C19 | 1.383218 |
| C17 | H45 | 1.081892 |
| C18 | C19 | 1.385513 |
| C18 | H46 | 1.081263 |
| C20 | C22 | 1.390035 |
| C20 | C21 | 1.387368 |
| C21 | H47 | 1.083378 |
| C21 | C23 | 1.386333 |
| C22 | H48 | 1.082059 |
| C22 | C25 | 1.385697 |
| C23 | C26 | 1.389605 |
| C25 | H49 | 1.081145 |
| C25 | C26 | 1.384964 |
| C26 | H50 | 1.081821 |
| C27 | H51 | 1.089282 |
| C28 | C29 | 1.389128 |
| C28 | C30 | 1.387946 |
| C29 | H52 | 1.081963 |
| C29 | C31 | 1.386355 |
| C30 | C32 | 1.385518 |
| C30 | H53 | 1.082113 |
| C31 | H54 | 1.082103 |
| C31 | C33 | 1.386643 |
| C32 | C33 | 1.387353 |
| C32 | H55 | 1.081992 |
| C33 | H56 | 1.081464 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09168727 | Eh |
| Nuclear Repulsion | 3441.41947081 | Eh |
| Electronic Energy | -5001.51115808 | Eh |
| One Electron Energy | -8973.83897391 | Eh |
| Two Electron Energy | 3972.32781583 | Eh |
| Potential Energy | -3113.81931816 | Eh |
| Kinetic Energy | 1553.72763089 | Eh |
| Virial Ratio | 2.00409599 | |
| Dispersion correction | -0.034652256 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.77066 | -16.02363 | -1.25297 |
| y | -16.65605 | 14.97238 | -1.68367 |
| z | 10.79971 | -11.40604 | -0.60632 |
| μ [Debye] | 5.55271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09168727 | Eh |
| Final Single Point Energy | -1560.12633952 | |
| Nuclear Repulsion | 3441.41947081 | Eh |
| Dispersion correction | -0.034652256 | Eh |
Report data
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