GENERAL INFO
| Title: | Flucythrinate_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412372 |
| 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 | 1.353995 |
| F2 | C27 | 1.354271 |
| O3 | C13 | 1.343750 |
| O3 | C16 | 1.428248 |
| O4 | C13 | 1.202688 |
| O5 | C19 | 1.378126 |
| O5 | C27 | 1.353899 |
| O6 | C23 | 1.365454 |
| O6 | C28 | 1.370483 |
| N7 | C24 | 1.150081 |
| C8 | H34 | 1.094386 |
| C8 | C13 | 1.507993 |
| C8 | C10 | 1.517656 |
| C8 | C9 | 1.533178 |
| C9 | C11 | 1.524835 |
| C9 | H35 | 1.094198 |
| C9 | C12 | 1.524312 |
| C10 | C14 | 1.390104 |
| C10 | C15 | 1.389951 |
| C11 | H38 | 1.090230 |
| C11 | H36 | 1.090754 |
| C11 | H37 | 1.092314 |
| C12 | H40 | 1.090215 |
| C12 | H39 | 1.092448 |
| C12 | H41 | 1.090634 |
| C14 | H42 | 1.082764 |
| C14 | C17 | 1.383998 |
| C15 | H43 | 1.082993 |
| C15 | C18 | 1.387547 |
| C16 | C20 | 1.508933 |
| C16 | C24 | 1.461863 |
| C16 | H44 | 1.093941 |
| C17 | H45 | 1.082557 |
| C17 | C19 | 1.387781 |
| C18 | H46 | 1.079155 |
| C18 | C19 | 1.389173 |
| C20 | C22 | 1.386823 |
| C20 | C21 | 1.390778 |
| C21 | H47 | 1.084211 |
| C21 | C23 | 1.385497 |
| C22 | H48 | 1.081937 |
| C22 | C25 | 1.388407 |
| C23 | C26 | 1.391603 |
| C25 | C26 | 1.385054 |
| C25 | H49 | 1.081609 |
| C26 | H50 | 1.081497 |
| C27 | H51 | 1.087528 |
| C28 | C30 | 1.389449 |
| C28 | C29 | 1.388784 |
| C29 | H52 | 1.082143 |
| C29 | C31 | 1.386765 |
| C30 | C32 | 1.388283 |
| C30 | H53 | 1.082418 |
| C31 | C33 | 1.388420 |
| C31 | H54 | 1.082107 |
| C32 | C33 | 1.388219 |
| C32 | H55 | 1.082102 |
| C33 | H56 | 1.081722 |
Solvation input
| CPCM Dielectric | -0.04056124Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.10487874 | Eh |
| Nuclear Repulsion | 3505.31883709 | Eh |
| Electronic Energy | -5065.42371584 | Eh |
| One Electron Energy | -9102.94633815 | Eh |
| Two Electron Energy | 4037.52262231 | Eh |
| Potential Energy | -3113.73771671 | Eh |
| Kinetic Energy | 1553.63283796 | Eh |
| Virial Ratio | 2.00416575 | |
| Dispersion correction | -0.037186256 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.42336 | -18.62911 | -1.20575 |
| y | -10.25846 | 9.30547 | -0.95299 |
| z | 1.68599 | -2.54882 | -0.86282 |
| μ [Debye] | 4.47998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10487874 | Eh |
| Final Single Point Energy | -1560.142065 | |
| CPCM Dielectric | -0.04056124 | Eh |
| Nuclear Repulsion | 3505.31883709 | Eh |
| Dispersion correction | -0.037186256 | Eh |
Report data
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