GENERAL INFO
| Title: | Flucythrinate_CONF247_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412531 |
| 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 | 1.335937 |
| F2 | C27 | 1.352717 |
| O3 | C13 | 1.346085 |
| O3 | C16 | 1.422656 |
| O4 | C13 | 1.197672 |
| O5 | C19 | 1.368749 |
| O5 | C27 | 1.357147 |
| O6 | C23 | 1.358374 |
| O6 | C28 | 1.367036 |
| N7 | C24 | 1.148433 |
| C8 | C10 | 1.517737 |
| C8 | C13 | 1.510976 |
| C8 | H34 | 1.095145 |
| C8 | C9 | 1.534177 |
| C9 | C11 | 1.525605 |
| C9 | H35 | 1.093918 |
| C9 | C12 | 1.525003 |
| C10 | C14 | 1.390643 |
| C10 | C15 | 1.388636 |
| C11 | H36 | 1.092584 |
| C11 | H37 | 1.089367 |
| C11 | H38 | 1.090441 |
| C12 | H39 | 1.092711 |
| C12 | H40 | 1.089560 |
| C12 | H41 | 1.090348 |
| C14 | H42 | 1.083003 |
| C14 | C17 | 1.383265 |
| C15 | H43 | 1.082481 |
| C15 | C18 | 1.386157 |
| C16 | C24 | 1.463637 |
| C16 | H44 | 1.094389 |
| C16 | C20 | 1.509953 |
| C17 | C19 | 1.387523 |
| C17 | H45 | 1.081618 |
| C18 | C19 | 1.388078 |
| C18 | H46 | 1.080454 |
| C20 | C22 | 1.385581 |
| C20 | C21 | 1.388893 |
| C21 | H47 | 1.082883 |
| C21 | C23 | 1.383883 |
| C22 | H48 | 1.081904 |
| C22 | C25 | 1.387844 |
| C23 | C26 | 1.392436 |
| C25 | C26 | 1.384450 |
| C25 | H49 | 1.081683 |
| C26 | H50 | 1.082873 |
| C27 | H51 | 1.095790 |
| C28 | C30 | 1.389365 |
| C28 | C29 | 1.386950 |
| C29 | H52 | 1.081476 |
| C29 | C31 | 1.386183 |
| C30 | C32 | 1.386595 |
| C30 | H53 | 1.082491 |
| C31 | C33 | 1.386729 |
| C31 | H54 | 1.081767 |
| C32 | C33 | 1.387297 |
| C32 | H55 | 1.081998 |
| C33 | H56 | 1.081389 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09164385 | Eh |
| Nuclear Repulsion | 3479.44508488 | Eh |
| Electronic Energy | -5039.53672874 | Eh |
| One Electron Energy | -9049.40377160 | Eh |
| Two Electron Energy | 4009.86704286 | Eh |
| Potential Energy | -3113.80981931 | Eh |
| Kinetic Energy | 1553.71817545 | Eh |
| Virial Ratio | 2.00410207 | |
| Dispersion correction | -0.036818518 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.16210 | -21.42075 | -0.25866 |
| y | -8.19775 | 7.83079 | -0.36696 |
| z | 2.63697 | -3.42740 | -0.79044 |
| μ [Debye] | 2.31060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09164385 | Eh |
| Final Single Point Energy | -1560.12846237 | |
| Nuclear Repulsion | 3479.44508488 | Eh |
| Dispersion correction | -0.036818518 | Eh |
Report data
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