GENERAL INFO
| Title: | Flucythrinate_CONF546_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419319 |
| 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 | 1.352778 |
| F2 | C27 | 1.335287 |
| O3 | C16 | 1.426938 |
| O3 | C13 | 1.343339 |
| O4 | C13 | 1.198019 |
| O5 | C19 | 1.368542 |
| O5 | C27 | 1.357869 |
| O6 | C28 | 1.363312 |
| O6 | C23 | 1.362806 |
| N7 | C24 | 1.148240 |
| C8 | C10 | 1.517754 |
| C8 | C13 | 1.513131 |
| C8 | H34 | 1.095248 |
| C8 | C9 | 1.533562 |
| C9 | C12 | 1.524790 |
| C9 | H35 | 1.094070 |
| C9 | C11 | 1.525627 |
| C10 | C14 | 1.390057 |
| C10 | C15 | 1.389334 |
| C11 | H38 | 1.090402 |
| C11 | H36 | 1.092588 |
| C11 | H37 | 1.089176 |
| C12 | H40 | 1.089650 |
| C12 | H39 | 1.092677 |
| C12 | H41 | 1.090258 |
| C14 | C17 | 1.384093 |
| C14 | H42 | 1.082993 |
| C15 | H43 | 1.082683 |
| C15 | C18 | 1.385625 |
| C16 | C24 | 1.463484 |
| C16 | C20 | 1.509695 |
| C16 | H44 | 1.094481 |
| C17 | H45 | 1.082086 |
| C17 | C19 | 1.387357 |
| C18 | C19 | 1.388198 |
| C18 | H46 | 1.081347 |
| C20 | C22 | 1.391216 |
| C20 | C21 | 1.384876 |
| C21 | H47 | 1.083148 |
| C21 | C23 | 1.390540 |
| C22 | H48 | 1.082255 |
| C22 | C25 | 1.382320 |
| C23 | C26 | 1.384907 |
| C25 | H49 | 1.081348 |
| C25 | C26 | 1.387351 |
| C26 | H50 | 1.081971 |
| C27 | H51 | 1.095454 |
| C28 | C29 | 1.390050 |
| C28 | C30 | 1.389229 |
| C29 | H52 | 1.082002 |
| C29 | C31 | 1.384000 |
| C30 | C32 | 1.388017 |
| C30 | H53 | 1.081430 |
| C31 | H54 | 1.081965 |
| C31 | C33 | 1.388256 |
| C32 | C33 | 1.384993 |
| C32 | H55 | 1.082073 |
| C33 | H56 | 1.081335 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09018172 | Eh |
| Nuclear Repulsion | 3463.54613205 | Eh |
| Electronic Energy | -5023.63631376 | Eh |
| One Electron Energy | -9017.42536788 | Eh |
| Two Electron Energy | 3993.78905412 | Eh |
| Potential Energy | -3113.80650914 | Eh |
| Kinetic Energy | 1553.71632742 | Eh |
| Virial Ratio | 2.00410233 | |
| Dispersion correction | -0.036328931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.89171 | -18.18668 | -0.29497 |
| y | -8.53012 | 7.08477 | -1.44535 |
| z | -27.20577 | 26.05702 | -1.14875 |
| μ [Debye] | 4.75233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09018172 | Eh |
| Final Single Point Energy | -1560.12651065 | |
| Nuclear Repulsion | 3463.54613205 | Eh |
| Dispersion correction | -0.036328931 | Eh |
Report data
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