GENERAL INFO
| Title: | Flucythrinate_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412498 |
| 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 | 1.336099 |
| F2 | C27 | 1.352990 |
| O3 | C13 | 1.346408 |
| O3 | C16 | 1.421091 |
| O4 | C13 | 1.197138 |
| O5 | C19 | 1.367137 |
| O5 | C27 | 1.358140 |
| O6 | C23 | 1.359033 |
| O6 | C28 | 1.368802 |
| N7 | C24 | 1.148632 |
| C8 | C13 | 1.510841 |
| C8 | H34 | 1.095467 |
| C8 | C10 | 1.516587 |
| C8 | C9 | 1.534104 |
| C9 | H35 | 1.093951 |
| C9 | C11 | 1.525845 |
| C9 | C12 | 1.524823 |
| C10 | C15 | 1.388710 |
| C10 | C14 | 1.389858 |
| C11 | H38 | 1.092600 |
| C11 | H37 | 1.090408 |
| C11 | H36 | 1.089191 |
| C12 | H41 | 1.090328 |
| C12 | H39 | 1.092703 |
| C12 | H40 | 1.089534 |
| C14 | C17 | 1.383149 |
| C14 | H42 | 1.082944 |
| C15 | H43 | 1.082707 |
| C15 | C18 | 1.386054 |
| C16 | C24 | 1.463685 |
| C16 | H44 | 1.094503 |
| C16 | C20 | 1.510962 |
| C17 | C19 | 1.387319 |
| C17 | H45 | 1.081883 |
| C18 | C19 | 1.387981 |
| C18 | H46 | 1.080861 |
| C20 | C22 | 1.385630 |
| C20 | C21 | 1.390051 |
| C21 | H47 | 1.083060 |
| C21 | C23 | 1.386192 |
| C22 | C25 | 1.387244 |
| C22 | H48 | 1.081897 |
| C23 | C26 | 1.390877 |
| C25 | H49 | 1.081563 |
| C25 | C26 | 1.383106 |
| C26 | H50 | 1.082549 |
| C27 | H51 | 1.093748 |
| C28 | C30 | 1.389150 |
| C28 | C29 | 1.387454 |
| C29 | C31 | 1.385983 |
| C29 | H52 | 1.081728 |
| C30 | H53 | 1.082241 |
| C30 | C32 | 1.386693 |
| C31 | C33 | 1.386950 |
| C31 | H54 | 1.081970 |
| C32 | H55 | 1.081756 |
| C32 | C33 | 1.386787 |
| C33 | H56 | 1.081423 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09379820 | Eh |
| Nuclear Repulsion | 3520.82135657 | Eh |
| Electronic Energy | -5080.91515477 | Eh |
| One Electron Energy | -9132.16552705 | Eh |
| Two Electron Energy | 4051.25037228 | Eh |
| Potential Energy | -3113.81636767 | Eh |
| Kinetic Energy | 1553.72256947 | Eh |
| Virial Ratio | 2.00410062 | |
| Dispersion correction | -0.037631023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.57541 | -24.21175 | 0.36366 |
| y | -10.24176 | 9.79284 | -0.44893 |
| z | 10.96500 | -11.26713 | -0.30212 |
| μ [Debye] | 1.65717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.0937982 | Eh |
| Final Single Point Energy | -1560.13142922 | |
| Nuclear Repulsion | 3520.82135657 | Eh |
| Dispersion correction | -0.037631023 | Eh |
Report data
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