GENERAL INFO
| Title: | Flucythrinate_CONF326_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459848 |
| 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 | 1.335145 |
| F2 | C27 | 1.358824 |
| O3 | C13 | 1.345408 |
| O3 | C16 | 1.418325 |
| O4 | C13 | 1.196643 |
| O5 | C19 | 1.370109 |
| O5 | C27 | 1.356643 |
| O6 | C23 | 1.361985 |
| O6 | C28 | 1.370644 |
| N7 | C24 | 1.148415 |
| C8 | C13 | 1.513677 |
| C8 | H34 | 1.096503 |
| C8 | C10 | 1.514048 |
| C8 | C9 | 1.537250 |
| C9 | H35 | 1.094204 |
| C9 | C12 | 1.525648 |
| C9 | C11 | 1.526067 |
| C10 | C14 | 1.389368 |
| C10 | C15 | 1.389731 |
| C11 | H38 | 1.090538 |
| C11 | H36 | 1.092784 |
| C11 | H37 | 1.088334 |
| C12 | H40 | 1.089174 |
| C12 | H41 | 1.090351 |
| C12 | H39 | 1.092883 |
| C14 | H42 | 1.082876 |
| C14 | C17 | 1.383808 |
| C15 | H43 | 1.083470 |
| C15 | C18 | 1.386451 |
| C16 | C20 | 1.511427 |
| C16 | C24 | 1.464799 |
| C16 | H44 | 1.095522 |
| C17 | C19 | 1.386860 |
| C17 | H45 | 1.081945 |
| C18 | C19 | 1.388269 |
| C18 | H46 | 1.080310 |
| C20 | C22 | 1.385901 |
| C20 | C21 | 1.388316 |
| C21 | C23 | 1.387347 |
| C21 | H47 | 1.083428 |
| C22 | H48 | 1.082099 |
| C22 | C25 | 1.385236 |
| C23 | C26 | 1.390599 |
| C25 | H49 | 1.081502 |
| C25 | C26 | 1.384630 |
| C26 | H50 | 1.081993 |
| C27 | H51 | 1.093996 |
| C28 | C30 | 1.388834 |
| C28 | C29 | 1.385347 |
| C29 | H52 | 1.082049 |
| C29 | C31 | 1.387924 |
| C30 | C32 | 1.385358 |
| C30 | H53 | 1.082653 |
| C31 | H54 | 1.081733 |
| C31 | C33 | 1.385867 |
| C32 | H55 | 1.081893 |
| C32 | C33 | 1.388370 |
| C33 | H56 | 1.081442 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09284292 | Eh |
| Nuclear Repulsion | 3412.81193892 | Eh |
| Electronic Energy | -4972.90478183 | Eh |
| One Electron Energy | -8916.31139085 | Eh |
| Two Electron Energy | 3943.40660902 | Eh |
| Potential Energy | -3113.81141753 | Eh |
| Kinetic Energy | 1553.71857462 | Eh |
| Virial Ratio | 2.00410259 | |
| Dispersion correction | -0.034033805 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.07128 | -22.97892 | 0.09236 |
| y | -4.47313 | 4.68508 | 0.21194 |
| z | -11.96635 | 10.84083 | -1.12552 |
| μ [Debye] | 2.92056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09284292 | Eh |
| Final Single Point Energy | -1560.12687672 | |
| Nuclear Repulsion | 3412.81193892 | Eh |
| Dispersion correction | -0.034033805 | Eh |
Report data
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