GENERAL INFO
| Title: | Flucythrinate_CONF690_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459870 |
| 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 | 1.355369 |
| F2 | C27 | 1.335992 |
| O3 | C16 | 1.425602 |
| O3 | C13 | 1.343279 |
| O4 | C13 | 1.197675 |
| O5 | C27 | 1.356383 |
| O5 | C19 | 1.370285 |
| O6 | C28 | 1.366738 |
| O6 | C23 | 1.358206 |
| N7 | C24 | 1.148385 |
| C8 | C13 | 1.512419 |
| C8 | H34 | 1.095288 |
| C8 | C10 | 1.517725 |
| C8 | C9 | 1.533656 |
| C9 | C12 | 1.524704 |
| C9 | C11 | 1.525808 |
| C9 | H35 | 1.093972 |
| C10 | C14 | 1.390066 |
| C10 | C15 | 1.389907 |
| C11 | H37 | 1.092630 |
| C11 | H36 | 1.090471 |
| C11 | H38 | 1.089199 |
| C12 | H39 | 1.092726 |
| C12 | H40 | 1.089806 |
| C12 | H41 | 1.090484 |
| C14 | H42 | 1.082942 |
| C14 | C17 | 1.384369 |
| C15 | H43 | 1.082604 |
| C15 | C18 | 1.385707 |
| C16 | C20 | 1.509011 |
| C16 | C24 | 1.463365 |
| C16 | H44 | 1.094339 |
| C17 | C19 | 1.386600 |
| C17 | H45 | 1.082028 |
| C18 | H46 | 1.081045 |
| C18 | C19 | 1.387497 |
| C20 | C22 | 1.391043 |
| C20 | C21 | 1.383623 |
| C21 | H47 | 1.082714 |
| C21 | C23 | 1.391341 |
| C22 | H48 | 1.082297 |
| C22 | C25 | 1.381714 |
| C23 | C26 | 1.388315 |
| C25 | C26 | 1.387949 |
| C25 | H49 | 1.081697 |
| C26 | H50 | 1.081416 |
| C27 | H51 | 1.095577 |
| C28 | C29 | 1.388799 |
| C28 | C30 | 1.386000 |
| C29 | C31 | 1.385508 |
| C29 | H52 | 1.081983 |
| C30 | C32 | 1.387034 |
| C30 | H53 | 1.081987 |
| C31 | C33 | 1.387883 |
| C31 | H54 | 1.081723 |
| C32 | C33 | 1.386636 |
| C32 | H55 | 1.081869 |
| C33 | H56 | 1.081537 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09086985 | Eh |
| Nuclear Repulsion | 3430.57004462 | Eh |
| Electronic Energy | -4990.66091447 | Eh |
| One Electron Energy | -8951.68545271 | Eh |
| Two Electron Energy | 3961.02453824 | Eh |
| Potential Energy | -3113.80829198 | Eh |
| Kinetic Energy | 1553.71742213 | Eh |
| Virial Ratio | 2.00410206 | |
| Dispersion correction | -0.035301381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.09969 | -18.79428 | -0.69459 |
| y | -10.98089 | 9.54171 | -1.43918 |
| z | -14.93939 | 14.13150 | -0.80789 |
| μ [Debye] | 4.55144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09086985 | Eh |
| Final Single Point Energy | -1560.12617123 | |
| Nuclear Repulsion | 3430.57004462 | Eh |
| Dispersion correction | -0.035301381 | Eh |
Report data
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