GENERAL INFO
| Title: | Flucythrinate_CONF342_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419330 |
| 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 | 1.352752 |
| F2 | C27 | 1.338538 |
| O3 | C16 | 1.411610 |
| O3 | C13 | 1.349369 |
| O4 | C13 | 1.196430 |
| O5 | C27 | 1.356189 |
| O5 | C19 | 1.369069 |
| O6 | C28 | 1.364735 |
| O6 | C23 | 1.366911 |
| N7 | C24 | 1.148356 |
| C8 | C13 | 1.512519 |
| C8 | C10 | 1.514982 |
| C8 | H34 | 1.095299 |
| C8 | C9 | 1.535584 |
| C9 | C11 | 1.525930 |
| C9 | C12 | 1.525053 |
| C9 | H35 | 1.093801 |
| C10 | C14 | 1.386888 |
| C10 | C15 | 1.393425 |
| C11 | H38 | 1.090251 |
| C11 | H36 | 1.092524 |
| C11 | H37 | 1.089183 |
| C12 | H40 | 1.089309 |
| C12 | H41 | 1.090242 |
| C12 | H39 | 1.092616 |
| C14 | H42 | 1.082768 |
| C14 | C17 | 1.387487 |
| C15 | H43 | 1.082871 |
| C15 | C18 | 1.382363 |
| C16 | C20 | 1.517272 |
| C16 | H44 | 1.096472 |
| C16 | C24 | 1.465449 |
| C17 | H45 | 1.081293 |
| C17 | C19 | 1.387416 |
| C18 | C19 | 1.387912 |
| C18 | H46 | 1.082082 |
| C20 | C21 | 1.385364 |
| C20 | C22 | 1.391028 |
| C21 | C23 | 1.389502 |
| C21 | H47 | 1.082386 |
| C22 | H48 | 1.083200 |
| C22 | C25 | 1.383127 |
| C23 | C26 | 1.383015 |
| C25 | H49 | 1.081340 |
| C25 | C26 | 1.386899 |
| C26 | H50 | 1.081735 |
| C27 | H51 | 1.095668 |
| C28 | C29 | 1.389597 |
| C28 | C30 | 1.390130 |
| C29 | H52 | 1.081134 |
| C29 | C31 | 1.388496 |
| C30 | C32 | 1.383755 |
| C30 | H53 | 1.081690 |
| C31 | C33 | 1.385786 |
| C31 | H54 | 1.082213 |
| C32 | C33 | 1.389076 |
| C32 | H55 | 1.081751 |
| C33 | H56 | 1.081437 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09281838 | Eh |
| Nuclear Repulsion | 3483.66037340 | Eh |
| Electronic Energy | -5043.75319178 | Eh |
| One Electron Energy | -9057.58700945 | Eh |
| Two Electron Energy | 4013.83381767 | Eh |
| Potential Energy | -3113.80528107 | Eh |
| Kinetic Energy | 1553.71246268 | Eh |
| Virial Ratio | 2.00410652 | |
| Dispersion correction | -0.036676664 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.10399 | -22.15873 | -0.05474 |
| y | -8.10569 | 8.12108 | 0.01539 |
| z | -20.83887 | 19.85660 | -0.98226 |
| μ [Debye] | 2.50089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09281838 | Eh |
| Final Single Point Energy | -1560.12949505 | |
| Nuclear Repulsion | 3483.6603734 | Eh |
| Dispersion correction | -0.036676664 | Eh |
Report data
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