GENERAL INFO
| Title: | Flucythrinate_CONF318_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459845 |
| 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 | 1.351535 |
| F2 | C27 | 1.339514 |
| O3 | C16 | 1.417044 |
| O3 | C13 | 1.347594 |
| O4 | C13 | 1.197323 |
| O5 | C27 | 1.355089 |
| O5 | C19 | 1.368885 |
| O6 | C23 | 1.361768 |
| O6 | C28 | 1.363005 |
| N7 | C24 | 1.148389 |
| C8 | C13 | 1.511604 |
| C8 | H34 | 1.095137 |
| C8 | C10 | 1.514868 |
| C8 | C9 | 1.537735 |
| C9 | H35 | 1.093967 |
| C9 | C12 | 1.524729 |
| C9 | C11 | 1.525952 |
| C10 | C14 | 1.386805 |
| C10 | C15 | 1.393906 |
| C11 | H38 | 1.090279 |
| C11 | H36 | 1.092612 |
| C11 | H37 | 1.089112 |
| C12 | H40 | 1.089266 |
| C12 | H41 | 1.090244 |
| C12 | H39 | 1.092710 |
| C14 | H42 | 1.082734 |
| C14 | C17 | 1.388029 |
| C15 | H43 | 1.083097 |
| C15 | C18 | 1.382295 |
| C16 | C20 | 1.515003 |
| C16 | H44 | 1.095948 |
| C16 | C24 | 1.465338 |
| C17 | H45 | 1.081731 |
| C17 | C19 | 1.386560 |
| C18 | H46 | 1.081535 |
| C18 | C19 | 1.387966 |
| C20 | C22 | 1.388510 |
| C20 | C21 | 1.389800 |
| C21 | H47 | 1.083111 |
| C21 | C23 | 1.388297 |
| C22 | H48 | 1.082080 |
| C22 | C25 | 1.386271 |
| C23 | C26 | 1.387438 |
| C25 | H49 | 1.081469 |
| C25 | C26 | 1.383381 |
| C26 | H50 | 1.081744 |
| C27 | H51 | 1.095628 |
| C28 | C30 | 1.389362 |
| C28 | C29 | 1.389510 |
| C29 | H52 | 1.081432 |
| C29 | C31 | 1.387909 |
| C30 | H53 | 1.081844 |
| C30 | C32 | 1.383859 |
| C31 | C33 | 1.386304 |
| C31 | H54 | 1.082131 |
| C32 | C33 | 1.388115 |
| C32 | H55 | 1.081388 |
| C33 | H56 | 1.081513 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09326434 | Eh |
| Nuclear Repulsion | 3451.92612289 | Eh |
| Electronic Energy | -5012.01938722 | Eh |
| One Electron Energy | -8994.02676613 | Eh |
| Two Electron Energy | 3982.00737891 | Eh |
| Potential Energy | -3113.79850601 | Eh |
| Kinetic Energy | 1553.70524168 | Eh |
| Virial Ratio | 2.00411148 | |
| Dispersion correction | -0.035612079 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.61787 | -23.02727 | -0.40939 |
| y | -8.68217 | 8.58847 | -0.09370 |
| z | -14.22079 | 13.86769 | -0.35311 |
| μ [Debye] | 1.39467 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09326434 | Eh |
| Final Single Point Energy | -1560.12887641 | |
| Nuclear Repulsion | 3451.92612289 | Eh |
| Dispersion correction | -0.035612079 | Eh |
Report data
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