GENERAL INFO
| Title: | Flucythrinate_CONF254_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459834 |
| 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 | 1.352313 |
| F2 | C27 | 1.338054 |
| O3 | C16 | 1.417177 |
| O3 | C13 | 1.346076 |
| O4 | C13 | 1.196792 |
| O5 | C19 | 1.366320 |
| O5 | C27 | 1.357531 |
| O6 | C28 | 1.363178 |
| O6 | C23 | 1.360874 |
| N7 | C24 | 1.148315 |
| C8 | C13 | 1.512990 |
| C8 | H34 | 1.096092 |
| C8 | C10 | 1.514105 |
| C8 | C9 | 1.537509 |
| C9 | C12 | 1.525655 |
| C9 | H35 | 1.094101 |
| C9 | C11 | 1.526140 |
| C10 | C15 | 1.393771 |
| C10 | C14 | 1.385718 |
| C11 | H38 | 1.088953 |
| C11 | H37 | 1.092793 |
| C11 | H36 | 1.090398 |
| C12 | H39 | 1.089110 |
| C12 | H40 | 1.090374 |
| C12 | H41 | 1.092743 |
| C14 | C17 | 1.388007 |
| C14 | H42 | 1.082889 |
| C15 | H43 | 1.083397 |
| C15 | C18 | 1.382232 |
| C16 | C20 | 1.511640 |
| C16 | H44 | 1.095491 |
| C16 | C24 | 1.464741 |
| C17 | H45 | 1.080840 |
| C17 | C19 | 1.387371 |
| C18 | H46 | 1.081596 |
| C18 | C19 | 1.389521 |
| C20 | C22 | 1.386357 |
| C20 | C21 | 1.388091 |
| C21 | C23 | 1.387620 |
| C21 | H47 | 1.083630 |
| C22 | H48 | 1.082362 |
| C22 | C25 | 1.385420 |
| C23 | C26 | 1.387698 |
| C25 | H49 | 1.081433 |
| C25 | C26 | 1.384593 |
| C26 | H50 | 1.081885 |
| C27 | H51 | 1.095031 |
| C28 | C29 | 1.389367 |
| C28 | C30 | 1.390067 |
| C29 | H52 | 1.081590 |
| C29 | C31 | 1.388128 |
| C30 | C32 | 1.384827 |
| C30 | H53 | 1.081994 |
| C31 | H54 | 1.081904 |
| C31 | C33 | 1.385195 |
| C32 | C33 | 1.388125 |
| C32 | H55 | 1.081837 |
| C33 | H56 | 1.081432 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09332781 | Eh |
| Nuclear Repulsion | 3467.40452328 | Eh |
| Electronic Energy | -5027.49785108 | Eh |
| One Electron Energy | -9025.37718671 | Eh |
| Two Electron Energy | 3997.87933562 | Eh |
| Potential Energy | -3113.81271733 | Eh |
| Kinetic Energy | 1553.71938952 | Eh |
| Virial Ratio | 2.00410237 | |
| Dispersion correction | -0.035734685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.71616 | -25.14274 | 0.57342 |
| y | -6.07008 | 5.89161 | -0.17847 |
| z | -1.91804 | 1.47303 | -0.44501 |
| μ [Debye] | 1.89989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09332781 | Eh |
| Final Single Point Energy | -1560.12906249 | |
| Nuclear Repulsion | 3467.40452328 | Eh |
| Dispersion correction | -0.035734685 | Eh |
Report data
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