GENERAL INFO
| Title: | Flucythrinate_CONF384_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459853 |
| 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 | 1.353422 |
| F2 | C27 | 1.349043 |
| O3 | C16 | 1.429258 |
| O3 | C13 | 1.343694 |
| O4 | C13 | 1.198201 |
| O5 | C19 | 1.384011 |
| O5 | C27 | 1.349670 |
| O6 | C28 | 1.370948 |
| O6 | C23 | 1.356781 |
| N7 | C24 | 1.148464 |
| C8 | C10 | 1.511304 |
| C8 | C9 | 1.551502 |
| C8 | H34 | 1.093823 |
| C8 | C13 | 1.512515 |
| C9 | H35 | 1.094547 |
| C9 | C11 | 1.526342 |
| C9 | C12 | 1.524299 |
| C10 | C15 | 1.392733 |
| C10 | C14 | 1.390395 |
| C11 | H37 | 1.090535 |
| C11 | H38 | 1.090193 |
| C11 | H36 | 1.091607 |
| C12 | H39 | 1.092484 |
| C12 | H40 | 1.089148 |
| C12 | H41 | 1.090295 |
| C14 | C17 | 1.387303 |
| C14 | H42 | 1.083390 |
| C15 | H43 | 1.080851 |
| C15 | C18 | 1.385230 |
| C16 | C24 | 1.463556 |
| C16 | H44 | 1.094106 |
| C16 | C20 | 1.507882 |
| C17 | H45 | 1.081778 |
| C17 | C19 | 1.383634 |
| C18 | C19 | 1.385631 |
| C18 | H46 | 1.081176 |
| C20 | C21 | 1.389458 |
| C20 | C22 | 1.386460 |
| C21 | H47 | 1.083590 |
| C21 | C23 | 1.387360 |
| C22 | H48 | 1.082058 |
| C22 | C25 | 1.388048 |
| C23 | C26 | 1.390266 |
| C25 | H49 | 1.081629 |
| C25 | C26 | 1.383160 |
| C26 | H50 | 1.081963 |
| C27 | H51 | 1.089089 |
| C28 | C30 | 1.389593 |
| C28 | C29 | 1.385083 |
| C29 | H52 | 1.082077 |
| C29 | C31 | 1.387531 |
| C30 | C32 | 1.384722 |
| C30 | H53 | 1.082633 |
| C31 | H54 | 1.082046 |
| C31 | C33 | 1.385740 |
| C32 | C33 | 1.387840 |
| C32 | H55 | 1.081251 |
| C33 | H56 | 1.079901 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09252360 | Eh |
| Nuclear Repulsion | 3394.35021140 | Eh |
| Electronic Energy | -4954.44273499 | Eh |
| One Electron Energy | -8879.83148215 | Eh |
| Two Electron Energy | 3925.38874716 | Eh |
| Potential Energy | -3113.80503068 | Eh |
| Kinetic Energy | 1553.71250708 | Eh |
| Virial Ratio | 2.00410630 | |
| Dispersion correction | -0.033924799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.50353 | -23.33960 | -0.83607 |
| y | -6.47984 | 5.42897 | -1.05088 |
| z | 1.02276 | -0.51216 | 0.51061 |
| μ [Debye] | 3.65177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.0925236 | Eh |
| Final Single Point Energy | -1560.1264484 | |
| Nuclear Repulsion | 3394.3502114 | Eh |
| Dispersion correction | -0.033924799 | Eh |
Report data
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