GENERAL INFO
| Title: | Flucythrinate_CONF297_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419341 |
| 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 | 1.334656 |
| F2 | C27 | 1.353838 |
| O3 | C16 | 1.428780 |
| O3 | C13 | 1.342437 |
| O4 | C13 | 1.198692 |
| O5 | C19 | 1.366919 |
| O5 | C27 | 1.359467 |
| O6 | C28 | 1.369637 |
| O6 | C23 | 1.357154 |
| N7 | C24 | 1.148157 |
| C8 | H34 | 1.095999 |
| C8 | C9 | 1.539845 |
| C8 | C10 | 1.516670 |
| C8 | C13 | 1.512391 |
| C9 | H35 | 1.093759 |
| C9 | C12 | 1.525074 |
| C9 | C11 | 1.526631 |
| C10 | C15 | 1.389230 |
| C10 | C14 | 1.392140 |
| C11 | H36 | 1.088830 |
| C11 | H38 | 1.092710 |
| C11 | H37 | 1.090311 |
| C12 | H40 | 1.092978 |
| C12 | H41 | 1.089035 |
| C12 | H39 | 1.090227 |
| C14 | H42 | 1.083073 |
| C14 | C17 | 1.382972 |
| C15 | H43 | 1.082584 |
| C15 | C18 | 1.388091 |
| C16 | C20 | 1.509228 |
| C16 | H44 | 1.094066 |
| C16 | C24 | 1.462621 |
| C17 | C19 | 1.388717 |
| C17 | H45 | 1.081953 |
| C18 | C19 | 1.387396 |
| C18 | H46 | 1.081071 |
| C20 | C22 | 1.385901 |
| C20 | C21 | 1.390591 |
| C21 | C23 | 1.386005 |
| C21 | H47 | 1.082785 |
| C22 | H48 | 1.081181 |
| C22 | C25 | 1.388163 |
| C23 | C26 | 1.392568 |
| C25 | H49 | 1.081656 |
| C25 | C26 | 1.381600 |
| C26 | H50 | 1.082438 |
| C27 | H51 | 1.095203 |
| C28 | C29 | 1.388861 |
| C28 | C30 | 1.386548 |
| C29 | H52 | 1.082129 |
| C29 | C31 | 1.386295 |
| C30 | C32 | 1.386296 |
| C30 | H53 | 1.082040 |
| C31 | H54 | 1.082170 |
| C31 | C33 | 1.386999 |
| C32 | C33 | 1.386985 |
| C32 | H55 | 1.081875 |
| C33 | H56 | 1.081484 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09200450 | Eh |
| Nuclear Repulsion | 3507.34726578 | Eh |
| Electronic Energy | -5067.43927028 | Eh |
| One Electron Energy | -9104.95627463 | Eh |
| Two Electron Energy | 4037.51700435 | Eh |
| Potential Energy | -3113.80626734 | Eh |
| Kinetic Energy | 1553.71426284 | Eh |
| Virial Ratio | 2.00410484 | |
| Dispersion correction | -0.037198770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.99260 | -24.69089 | 0.30172 |
| y | -12.55093 | 11.92894 | -0.62199 |
| z | 9.87515 | -9.99892 | -0.12377 |
| μ [Debye] | 1.78511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.0920045 | Eh |
| Final Single Point Energy | -1560.12920327 | |
| Nuclear Repulsion | 3507.34726578 | Eh |
| Dispersion correction | -0.037198770 | Eh |
Report data
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