GENERAL INFO
| Title: | Flucythrinate_CONF371_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459852 |
| 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 | 1.336268 |
| F2 | C27 | 1.349378 |
| O3 | C13 | 1.344318 |
| O3 | C16 | 1.421591 |
| O4 | C13 | 1.196993 |
| O5 | C19 | 1.366470 |
| O5 | C27 | 1.356801 |
| O6 | C23 | 1.358461 |
| O6 | C28 | 1.368919 |
| N7 | C24 | 1.148317 |
| C8 | C13 | 1.513503 |
| C8 | H34 | 1.095875 |
| C8 | C10 | 1.515614 |
| C8 | C9 | 1.534481 |
| C9 | C12 | 1.525333 |
| C9 | H35 | 1.094045 |
| C9 | C11 | 1.526054 |
| C10 | C15 | 1.385498 |
| C10 | C14 | 1.393475 |
| C11 | H36 | 1.090497 |
| C11 | H37 | 1.092695 |
| C11 | H38 | 1.088968 |
| C12 | H39 | 1.092649 |
| C12 | H41 | 1.090366 |
| C12 | H40 | 1.089418 |
| C14 | H42 | 1.082973 |
| C14 | C17 | 1.380855 |
| C15 | H43 | 1.082910 |
| C15 | C18 | 1.388798 |
| C16 | H44 | 1.095070 |
| C16 | C24 | 1.464348 |
| C16 | C20 | 1.510181 |
| C17 | H45 | 1.081754 |
| C17 | C19 | 1.388536 |
| C18 | H46 | 1.081473 |
| C18 | C19 | 1.386270 |
| C20 | C22 | 1.385892 |
| C20 | C21 | 1.388817 |
| C21 | C23 | 1.386478 |
| C21 | H47 | 1.083564 |
| C22 | H48 | 1.081956 |
| C22 | C25 | 1.386153 |
| C23 | C26 | 1.392225 |
| C25 | H49 | 1.081775 |
| C25 | C26 | 1.384281 |
| C26 | H50 | 1.082016 |
| C27 | H51 | 1.095873 |
| C28 | C30 | 1.389551 |
| C28 | C29 | 1.385924 |
| C29 | H52 | 1.081244 |
| C29 | C31 | 1.387166 |
| C30 | C32 | 1.385536 |
| C30 | H53 | 1.082680 |
| C31 | C33 | 1.386493 |
| C31 | H54 | 1.081958 |
| C32 | H55 | 1.082145 |
| C32 | C33 | 1.387893 |
| C33 | H56 | 1.081572 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09184527 | Eh |
| Nuclear Repulsion | 3442.52199480 | Eh |
| Electronic Energy | -5002.61384007 | Eh |
| One Electron Energy | -8976.16375189 | Eh |
| Two Electron Energy | 3973.54991182 | Eh |
| Potential Energy | -3113.81683819 | Eh |
| Kinetic Energy | 1553.72499291 | Eh |
| Virial Ratio | 2.00409780 | |
| Dispersion correction | -0.034902624 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.20592 | -23.17292 | 0.03301 |
| y | -6.56406 | 5.68715 | -0.87691 |
| z | -12.10026 | 10.94979 | -1.15047 |
| μ [Debye] | 3.67782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09184527 | Eh |
| Final Single Point Energy | -1560.1267479 | |
| Nuclear Repulsion | 3442.5219948 | Eh |
| Dispersion correction | -0.034902624 | Eh |
Report data
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