GENERAL INFO
| Title: | Flucythrinate_CONF867_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459875 |
| 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 | 1.355215 |
| F2 | C27 | 1.335251 |
| O3 | C13 | 1.343483 |
| O3 | C16 | 1.427705 |
| O4 | C13 | 1.198283 |
| O5 | C19 | 1.366358 |
| O5 | C27 | 1.357405 |
| O6 | C28 | 1.367577 |
| O6 | C23 | 1.360719 |
| N7 | C24 | 1.148353 |
| C8 | C13 | 1.513099 |
| C8 | H34 | 1.094843 |
| C8 | C9 | 1.532706 |
| C8 | C10 | 1.517173 |
| C9 | H35 | 1.093824 |
| C9 | C12 | 1.524668 |
| C9 | C11 | 1.525656 |
| C10 | C14 | 1.393526 |
| C10 | C15 | 1.386028 |
| C11 | H36 | 1.089722 |
| C11 | H38 | 1.092476 |
| C11 | H37 | 1.090299 |
| C12 | H41 | 1.092571 |
| C12 | H40 | 1.090281 |
| C12 | H39 | 1.089741 |
| C14 | H42 | 1.082593 |
| C14 | C17 | 1.381192 |
| C15 | C18 | 1.387918 |
| C15 | H43 | 1.082735 |
| C16 | H44 | 1.094186 |
| C16 | C20 | 1.509476 |
| C16 | C24 | 1.461987 |
| C17 | C19 | 1.388503 |
| C17 | H45 | 1.082056 |
| C18 | H46 | 1.081356 |
| C18 | C19 | 1.386983 |
| C20 | C21 | 1.386881 |
| C20 | C22 | 1.390439 |
| C21 | H47 | 1.083317 |
| C21 | C23 | 1.387141 |
| C22 | H48 | 1.082077 |
| C22 | C25 | 1.384897 |
| C23 | C26 | 1.390114 |
| C25 | C26 | 1.385766 |
| C25 | H49 | 1.081776 |
| C26 | H50 | 1.082906 |
| C27 | H51 | 1.095004 |
| C28 | C30 | 1.385504 |
| C28 | C29 | 1.389720 |
| C29 | C31 | 1.386295 |
| C29 | H52 | 1.083482 |
| C30 | C32 | 1.387724 |
| C30 | H53 | 1.082085 |
| C31 | C33 | 1.388117 |
| C31 | H54 | 1.081937 |
| C32 | C33 | 1.386521 |
| C32 | H55 | 1.081930 |
| C33 | H56 | 1.081332 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09132378 | Eh |
| Nuclear Repulsion | 3447.72042240 | Eh |
| Electronic Energy | -5007.81174617 | Eh |
| One Electron Energy | -8985.39628090 | Eh |
| Two Electron Energy | 3977.58453473 | Eh |
| Potential Energy | -3113.80906559 | Eh |
| Kinetic Energy | 1553.71774181 | Eh |
| Virial Ratio | 2.00410215 | |
| Dispersion correction | -0.036282522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.27476 | -20.92615 | -0.65139 |
| y | -13.89222 | 13.02058 | -0.87164 |
| z | 7.15415 | -7.49071 | -0.33655 |
| μ [Debye] | 2.89512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09132378 | Eh |
| Final Single Point Energy | -1560.1276063 | |
| Nuclear Repulsion | 3447.7204224 | Eh |
| Dispersion correction | -0.036282522 | Eh |
Report data
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