GENERAL INFO
| Title: | Flucythrinate_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419252 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.351365 |
| F2 | C27 | 1.356405 |
| O3 | C16 | 1.419544 |
| O3 | C13 | 1.341944 |
| O4 | C13 | 1.201105 |
| O5 | C19 | 1.382907 |
| O5 | C27 | 1.352956 |
| O6 | C23 | 1.364409 |
| O6 | C28 | 1.365504 |
| N7 | C24 | 1.148384 |
| C8 | C10 | 1.516855 |
| C8 | H34 | 1.094289 |
| C8 | C9 | 1.536199 |
| C8 | C13 | 1.509347 |
| C9 | C11 | 1.525063 |
| C9 | H35 | 1.094331 |
| C9 | C12 | 1.524112 |
| C10 | C15 | 1.392373 |
| C10 | C14 | 1.389458 |
| C11 | H36 | 1.090702 |
| C11 | H37 | 1.090934 |
| C11 | H38 | 1.092546 |
| C12 | H40 | 1.090382 |
| C12 | H39 | 1.092897 |
| C12 | H41 | 1.091077 |
| C14 | C17 | 1.387302 |
| C14 | H42 | 1.082932 |
| C15 | C18 | 1.385658 |
| C15 | H43 | 1.082716 |
| C16 | C20 | 1.512871 |
| C16 | C24 | 1.464288 |
| C16 | H44 | 1.094948 |
| C17 | H45 | 1.082330 |
| C17 | C19 | 1.384059 |
| C18 | H46 | 1.080278 |
| C18 | C19 | 1.387391 |
| C20 | C21 | 1.389542 |
| C20 | C22 | 1.386699 |
| C21 | H47 | 1.083446 |
| C21 | C23 | 1.385613 |
| C22 | C25 | 1.388018 |
| C22 | H48 | 1.082641 |
| C23 | C26 | 1.390149 |
| C25 | H49 | 1.081939 |
| C25 | C26 | 1.385605 |
| C26 | H50 | 1.082700 |
| C27 | H51 | 1.087729 |
| C28 | C30 | 1.390021 |
| C28 | C29 | 1.389017 |
| C29 | C31 | 1.388589 |
| C29 | H52 | 1.081925 |
| C30 | H53 | 1.082826 |
| C30 | C32 | 1.385567 |
| C31 | C33 | 1.387378 |
| C31 | H54 | 1.082225 |
| C32 | H55 | 1.082473 |
| C32 | C33 | 1.388591 |
| C33 | H56 | 1.081878 |
Solvation input
| CPCM Dielectric | -0.03669110Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.11868779 | Eh |
| Nuclear Repulsion | 3482.55616413 | Eh |
| Electronic Energy | -5042.67485192 | Eh |
| One Electron Energy | -9057.21026838 | Eh |
| Two Electron Energy | 4014.53541646 | Eh |
| Potential Energy | -3113.78324961 | Eh |
| Kinetic Energy | 1553.66456182 | Eh |
| Virial Ratio | 2.00415413 | |
| Dispersion correction | -0.036332910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.50872 | -17.36236 | -0.85364 |
| y | -7.69593 | 7.01962 | -0.67631 |
| z | -5.52174 | 4.57875 | -0.94300 |
| μ [Debye] | 3.66173 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.11868779 | Eh |
| Final Single Point Energy | -1560.1550207 | |
| CPCM Dielectric | -0.0366911 | Eh |
| Nuclear Repulsion | 3482.55616413 | Eh |
| Dispersion correction | -0.036332910 | Eh |
Report data
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