GENERAL INFO
| Title: | Flucythrinate_CONF547_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459921 |
| 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 | 1.355814 |
| F2 | C27 | 1.341786 |
| O3 | C16 | 1.427976 |
| O3 | C13 | 1.343132 |
| O4 | C13 | 1.201139 |
| O5 | C19 | 1.370357 |
| O5 | C27 | 1.357142 |
| O6 | C28 | 1.367968 |
| O6 | C23 | 1.362097 |
| N7 | C24 | 1.148409 |
| C8 | H34 | 1.094934 |
| C8 | C13 | 1.510222 |
| C8 | C10 | 1.518291 |
| C8 | C9 | 1.533284 |
| C9 | C11 | 1.525234 |
| C9 | H35 | 1.094363 |
| C9 | C12 | 1.524463 |
| C10 | C14 | 1.390811 |
| C10 | C15 | 1.390409 |
| C11 | H36 | 1.090328 |
| C11 | H38 | 1.092798 |
| C11 | H37 | 1.091110 |
| C12 | H39 | 1.093047 |
| C12 | H41 | 1.091035 |
| C12 | H40 | 1.090329 |
| C14 | H42 | 1.083077 |
| C14 | C17 | 1.383942 |
| C15 | H43 | 1.083382 |
| C15 | C18 | 1.387944 |
| C16 | C24 | 1.462985 |
| C16 | C20 | 1.510021 |
| C16 | H44 | 1.094394 |
| C17 | H45 | 1.082754 |
| C17 | C19 | 1.387797 |
| C18 | C19 | 1.388040 |
| C18 | H46 | 1.081756 |
| C20 | C22 | 1.390874 |
| C20 | C21 | 1.387566 |
| C21 | H47 | 1.082629 |
| C21 | C23 | 1.390109 |
| C22 | H48 | 1.083143 |
| C22 | C25 | 1.385191 |
| C23 | C26 | 1.387762 |
| C25 | H49 | 1.081916 |
| C25 | C26 | 1.386286 |
| C26 | H50 | 1.082537 |
| C27 | H51 | 1.092825 |
| C28 | C29 | 1.388551 |
| C28 | C30 | 1.390215 |
| C29 | H52 | 1.083042 |
| C29 | C31 | 1.386662 |
| C30 | C32 | 1.388009 |
| C30 | H53 | 1.082818 |
| C31 | C33 | 1.388191 |
| C31 | H54 | 1.082443 |
| C32 | C33 | 1.388140 |
| C32 | H55 | 1.082507 |
| C33 | H56 | 1.082041 |
Solvation input
| CPCM Dielectric | -0.03635470Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.11756387 | Eh |
| Nuclear Repulsion | 3454.80885972 | Eh |
| Electronic Energy | -5014.92642359 | Eh |
| One Electron Energy | -9000.46260483 | Eh |
| Two Electron Energy | 3985.53618125 | Eh |
| Potential Energy | -3113.75399572 | Eh |
| Kinetic Energy | 1553.63643185 | Eh |
| Virial Ratio | 2.00417159 | |
| Dispersion correction | -0.036010932 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.54426 | -17.93480 | -0.39054 |
| y | -6.15106 | 4.56198 | -1.58908 |
| z | -29.57767 | 27.75943 | -1.81823 |
| μ [Debye] | 6.21762 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.11756387 | Eh |
| Final Single Point Energy | -1560.1535748 | |
| CPCM Dielectric | -0.0363547 | Eh |
| Nuclear Repulsion | 3454.80885972 | Eh |
| Dispersion correction | -0.036010932 | Eh |
Report data
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