GENERAL INFO
| Title: | Flucythrinate_CONF35_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459851 |
| 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 | 1.353826 |
| F2 | C27 | 1.345695 |
| O3 | C13 | 1.345023 |
| O3 | C16 | 1.422467 |
| O4 | C13 | 1.196996 |
| O5 | C19 | 1.382687 |
| O5 | C27 | 1.353315 |
| O6 | C23 | 1.357888 |
| O6 | C28 | 1.366355 |
| N7 | C24 | 1.148432 |
| C8 | H34 | 1.095479 |
| C8 | C9 | 1.533666 |
| C8 | C10 | 1.516533 |
| C8 | C13 | 1.511420 |
| C9 | C12 | 1.525159 |
| C9 | H35 | 1.093833 |
| C9 | C11 | 1.526011 |
| C10 | C15 | 1.391577 |
| C10 | C14 | 1.387971 |
| C11 | H38 | 1.092569 |
| C11 | H36 | 1.089214 |
| C11 | H37 | 1.090399 |
| C12 | H40 | 1.092588 |
| C12 | H41 | 1.089398 |
| C12 | H39 | 1.090406 |
| C14 | H42 | 1.082826 |
| C14 | C17 | 1.386440 |
| C15 | H43 | 1.082704 |
| C15 | C18 | 1.383603 |
| C16 | C20 | 1.509988 |
| C16 | C24 | 1.464058 |
| C16 | H44 | 1.094581 |
| C17 | H45 | 1.080428 |
| C17 | C19 | 1.384701 |
| C18 | H46 | 1.081635 |
| C18 | C19 | 1.384472 |
| C20 | C22 | 1.385569 |
| C20 | C21 | 1.389823 |
| C21 | C23 | 1.387045 |
| C21 | H47 | 1.083375 |
| C22 | H48 | 1.081694 |
| C22 | C25 | 1.387014 |
| C23 | C26 | 1.390283 |
| C25 | H49 | 1.081594 |
| C25 | C26 | 1.383181 |
| C26 | H50 | 1.082032 |
| C27 | H51 | 1.089816 |
| C28 | C29 | 1.389826 |
| C28 | C30 | 1.387795 |
| C29 | H52 | 1.082355 |
| C29 | C31 | 1.386648 |
| C30 | C32 | 1.385769 |
| C30 | H53 | 1.081108 |
| C31 | H54 | 1.081845 |
| C31 | C33 | 1.386817 |
| C32 | C33 | 1.386976 |
| C32 | H55 | 1.082120 |
| C33 | H56 | 1.081418 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09116383 | Eh |
| Nuclear Repulsion | 3502.95715608 | Eh |
| Electronic Energy | -5063.04831990 | Eh |
| One Electron Energy | -9097.31614945 | Eh |
| Two Electron Energy | 4034.26782955 | Eh |
| Potential Energy | -3113.83038100 | Eh |
| Kinetic Energy | 1553.73921717 | Eh |
| Virial Ratio | 2.00408817 | |
| Dispersion correction | -0.036595997 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.09678 | -21.30869 | -0.21191 |
| y | -5.12800 | 4.50428 | -0.62372 |
| z | 3.65168 | -4.50628 | -0.85461 |
| μ [Debye] | 2.74265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09116383 | Eh |
| Final Single Point Energy | -1560.12775982 | |
| Nuclear Repulsion | 3502.95715608 | Eh |
| Dispersion correction | -0.036595997 | Eh |
Report data
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