GENERAL INFO
| Title: | Flucythrinate_CONF547_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459862 |
| 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 | 1.353131 |
| F2 | C27 | 1.334922 |
| O3 | C16 | 1.427283 |
| O3 | C13 | 1.342527 |
| O4 | C13 | 1.198266 |
| O5 | C19 | 1.368117 |
| O5 | C27 | 1.356333 |
| O6 | C28 | 1.364865 |
| O6 | C23 | 1.359723 |
| N7 | C24 | 1.148247 |
| C8 | H34 | 1.095413 |
| C8 | C13 | 1.513137 |
| C8 | C10 | 1.517327 |
| C8 | C9 | 1.532921 |
| C9 | C11 | 1.525664 |
| C9 | C12 | 1.524811 |
| C9 | H35 | 1.094039 |
| C10 | C14 | 1.389949 |
| C10 | C15 | 1.389242 |
| C11 | H36 | 1.089101 |
| C11 | H38 | 1.092654 |
| C11 | H37 | 1.090357 |
| C12 | H39 | 1.092671 |
| C12 | H41 | 1.090288 |
| C12 | H40 | 1.089536 |
| C14 | H42 | 1.082895 |
| C14 | C17 | 1.383238 |
| C15 | H43 | 1.082746 |
| C15 | C18 | 1.386242 |
| C16 | C24 | 1.463276 |
| C16 | C20 | 1.509495 |
| C16 | H44 | 1.094561 |
| C17 | H45 | 1.082025 |
| C17 | C19 | 1.387325 |
| C18 | C19 | 1.387912 |
| C18 | H46 | 1.081156 |
| C20 | C22 | 1.390000 |
| C20 | C21 | 1.385766 |
| C21 | H47 | 1.082544 |
| C21 | C23 | 1.390335 |
| C22 | H48 | 1.082229 |
| C22 | C25 | 1.383600 |
| C23 | C26 | 1.387109 |
| C25 | H49 | 1.081432 |
| C25 | C26 | 1.385985 |
| C26 | H50 | 1.082024 |
| C27 | H51 | 1.095598 |
| C28 | C29 | 1.388532 |
| C28 | C30 | 1.389728 |
| C29 | H52 | 1.082034 |
| C29 | C31 | 1.385114 |
| C30 | C32 | 1.386738 |
| C30 | H53 | 1.081770 |
| C31 | C33 | 1.387270 |
| C31 | H54 | 1.081959 |
| C32 | C33 | 1.386283 |
| C32 | H55 | 1.081895 |
| C33 | H56 | 1.081364 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09038027 | Eh |
| Nuclear Repulsion | 3452.69644111 | Eh |
| Electronic Energy | -5012.78682138 | Eh |
| One Electron Energy | -8995.83716417 | Eh |
| Two Electron Energy | 3983.05034279 | Eh |
| Potential Energy | -3113.81319670 | Eh |
| Kinetic Energy | 1553.72281643 | Eh |
| Virial Ratio | 2.00409826 | |
| Dispersion correction | -0.036043508 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.52784 | -17.83808 | -0.31024 |
| y | -5.73316 | 4.45257 | -1.28058 |
| z | -29.48428 | 28.11997 | -1.36431 |
| μ [Debye] | 4.82103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09038027 | Eh |
| Final Single Point Energy | -1560.12642378 | |
| Nuclear Repulsion | 3452.69644111 | Eh |
| Dispersion correction | -0.036043508 | Eh |
Report data
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