GENERAL INFO
| Title: | Flucythrinate_CONF309_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459841 |
| 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 | 1.352187 |
| F2 | C27 | 1.350372 |
| O3 | C16 | 1.428923 |
| O3 | C13 | 1.341431 |
| O4 | C13 | 1.198221 |
| O5 | C27 | 1.350534 |
| O5 | C19 | 1.383068 |
| O6 | C28 | 1.365053 |
| O6 | C23 | 1.360202 |
| N7 | C24 | 1.148328 |
| C8 | C9 | 1.534015 |
| C8 | C10 | 1.517945 |
| C8 | H34 | 1.094691 |
| C8 | C13 | 1.513338 |
| C9 | H35 | 1.093660 |
| C9 | C12 | 1.524720 |
| C9 | C11 | 1.525825 |
| C10 | C15 | 1.392007 |
| C10 | C14 | 1.388936 |
| C11 | H36 | 1.089737 |
| C11 | H38 | 1.092397 |
| C11 | H37 | 1.090392 |
| C12 | H40 | 1.092438 |
| C12 | H39 | 1.090337 |
| C12 | H41 | 1.089547 |
| C14 | C17 | 1.386225 |
| C14 | H42 | 1.082612 |
| C15 | H43 | 1.082428 |
| C15 | C18 | 1.384536 |
| C16 | C24 | 1.462410 |
| C16 | C20 | 1.507823 |
| C16 | H44 | 1.094004 |
| C17 | C19 | 1.383381 |
| C17 | H45 | 1.081757 |
| C18 | H46 | 1.081322 |
| C18 | C19 | 1.385294 |
| C20 | C21 | 1.386564 |
| C20 | C22 | 1.390547 |
| C21 | H47 | 1.083302 |
| C21 | C23 | 1.387400 |
| C22 | H48 | 1.082294 |
| C22 | C25 | 1.384891 |
| C23 | C26 | 1.388945 |
| C25 | C26 | 1.385543 |
| C25 | H49 | 1.081157 |
| C26 | H50 | 1.081721 |
| C27 | H51 | 1.089326 |
| C28 | C30 | 1.389323 |
| C28 | C29 | 1.387526 |
| C29 | C31 | 1.385978 |
| C29 | H52 | 1.082086 |
| C30 | C32 | 1.386303 |
| C30 | H53 | 1.082199 |
| C31 | C33 | 1.386999 |
| C31 | H54 | 1.082011 |
| C32 | C33 | 1.387093 |
| C32 | H55 | 1.082061 |
| C33 | H56 | 1.081517 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09175496 | Eh |
| Nuclear Repulsion | 3432.23658455 | Eh |
| Electronic Energy | -4992.32833951 | Eh |
| One Electron Energy | -8955.49224665 | Eh |
| Two Electron Energy | 3963.16390714 | Eh |
| Potential Energy | -3113.81558669 | Eh |
| Kinetic Energy | 1553.72383173 | Eh |
| Virial Ratio | 2.00409849 | |
| Dispersion correction | -0.034405786 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.11563 | -16.44227 | -1.32664 |
| y | -16.51108 | 14.84288 | -1.66820 |
| z | 9.57073 | -10.18612 | -0.61540 |
| μ [Debye] | 5.63889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09175496 | Eh |
| Final Single Point Energy | -1560.12616075 | |
| Nuclear Repulsion | 3432.23658455 | Eh |
| Dispersion correction | -0.034405786 | Eh |
Report data
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