GENERAL INFO
| Title: | Flucythrinate_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459860 |
| 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 | 1.349194 |
| F2 | C27 | 1.351790 |
| O3 | C13 | 1.345787 |
| O3 | C16 | 1.424235 |
| O4 | C13 | 1.197632 |
| O5 | C19 | 1.374577 |
| O5 | C27 | 1.348671 |
| O6 | C23 | 1.359815 |
| O6 | C28 | 1.362762 |
| N7 | C24 | 1.148331 |
| C8 | C10 | 1.516986 |
| C8 | C13 | 1.511460 |
| C8 | H34 | 1.095498 |
| C8 | C9 | 1.533481 |
| C9 | C11 | 1.525607 |
| C9 | H35 | 1.093973 |
| C9 | C12 | 1.525117 |
| C10 | C15 | 1.388762 |
| C10 | C14 | 1.388901 |
| C11 | H38 | 1.089155 |
| C11 | H36 | 1.090466 |
| C11 | H37 | 1.092593 |
| C12 | H40 | 1.089514 |
| C12 | H39 | 1.092672 |
| C12 | H41 | 1.090429 |
| C14 | H42 | 1.082850 |
| C14 | C17 | 1.382851 |
| C15 | H43 | 1.082567 |
| C15 | C18 | 1.385832 |
| C16 | C20 | 1.509809 |
| C16 | C24 | 1.463207 |
| C16 | H44 | 1.094355 |
| C17 | H45 | 1.081619 |
| C17 | C19 | 1.386585 |
| C18 | H46 | 1.078475 |
| C18 | C19 | 1.387651 |
| C20 | C22 | 1.385738 |
| C20 | C21 | 1.389409 |
| C21 | H47 | 1.082986 |
| C21 | C23 | 1.384384 |
| C22 | H48 | 1.081762 |
| C22 | C25 | 1.387698 |
| C23 | C26 | 1.391616 |
| C25 | C26 | 1.383667 |
| C25 | H49 | 1.081620 |
| C26 | H50 | 1.081305 |
| C27 | H51 | 1.089805 |
| C28 | C30 | 1.389126 |
| C28 | C29 | 1.388910 |
| C29 | H52 | 1.081537 |
| C29 | C31 | 1.384857 |
| C30 | C32 | 1.386985 |
| C30 | H53 | 1.082062 |
| C31 | C33 | 1.387160 |
| C31 | H54 | 1.082126 |
| C32 | C33 | 1.386270 |
| C32 | H55 | 1.081773 |
| C33 | H56 | 1.081257 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09039721 | Eh |
| Nuclear Repulsion | 3514.70678728 | Eh |
| Electronic Energy | -5074.79718449 | Eh |
| One Electron Energy | -9120.64807787 | Eh |
| Two Electron Energy | 4045.85089338 | Eh |
| Potential Energy | -3113.82754986 | Eh |
| Kinetic Energy | 1553.73715266 | Eh |
| Virial Ratio | 2.00408901 | |
| Dispersion correction | -0.037527356 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.51048 | -18.49826 | -0.98778 |
| y | -10.13620 | 9.27638 | -0.85982 |
| z | 1.82393 | -2.51636 | -0.69243 |
| μ [Debye] | 3.76535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09039721 | Eh |
| Final Single Point Energy | -1560.12792456 | |
| Nuclear Repulsion | 3514.70678728 | Eh |
| Dispersion correction | -0.037527356 | Eh |
Report data
This HTML file
