GENERAL INFO
| Title: | Flucythrinate_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460010 |
| 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 | 1.352970 |
| F2 | C27 | 1.355701 |
| O3 | C16 | 1.420429 |
| O3 | C13 | 1.342448 |
| O4 | C13 | 1.202865 |
| O5 | C19 | 1.385823 |
| O5 | C27 | 1.354192 |
| O6 | C28 | 1.369739 |
| O6 | C23 | 1.368331 |
| N7 | C24 | 1.150043 |
| C8 | C10 | 1.516641 |
| C8 | H34 | 1.094313 |
| C8 | C9 | 1.534667 |
| C8 | C13 | 1.509290 |
| C9 | C11 | 1.524708 |
| C9 | H35 | 1.094117 |
| C9 | C12 | 1.524549 |
| C10 | C14 | 1.392433 |
| C10 | C15 | 1.389464 |
| C11 | H37 | 1.090285 |
| C11 | H38 | 1.090572 |
| C11 | H36 | 1.092182 |
| C12 | H39 | 1.090200 |
| C12 | H41 | 1.092589 |
| C12 | H40 | 1.090689 |
| C14 | C17 | 1.385405 |
| C14 | H42 | 1.082894 |
| C15 | C18 | 1.387201 |
| C15 | H43 | 1.082716 |
| C16 | H44 | 1.094655 |
| C16 | C24 | 1.463716 |
| C16 | C20 | 1.512920 |
| C17 | C19 | 1.387010 |
| C17 | H45 | 1.080452 |
| C18 | C19 | 1.383948 |
| C18 | H46 | 1.082196 |
| C20 | C21 | 1.390361 |
| C20 | C22 | 1.386567 |
| C21 | H47 | 1.083793 |
| C21 | C23 | 1.385661 |
| C22 | H48 | 1.082343 |
| C22 | C25 | 1.388351 |
| C23 | C26 | 1.390019 |
| C25 | H49 | 1.081560 |
| C25 | C26 | 1.385502 |
| C26 | H50 | 1.082481 |
| C27 | H51 | 1.087441 |
| C28 | C29 | 1.389763 |
| C28 | C30 | 1.388570 |
| C29 | H52 | 1.082672 |
| C29 | C31 | 1.385914 |
| C30 | C32 | 1.388900 |
| C30 | H53 | 1.081735 |
| C31 | H54 | 1.082113 |
| C31 | C33 | 1.389042 |
| C32 | C33 | 1.387543 |
| C32 | H55 | 1.082107 |
| C33 | H56 | 1.081649 |
Solvation input
| CPCM Dielectric | -0.04327910Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.10606098 | Eh |
| Nuclear Repulsion | 3493.00217840 | Eh |
| Electronic Energy | -5053.10823938 | Eh |
| One Electron Energy | -9078.27425761 | Eh |
| Two Electron Energy | 4025.16601823 | Eh |
| Potential Energy | -3113.74765961 | Eh |
| Kinetic Energy | 1553.64159863 | Eh |
| Virial Ratio | 2.00416085 | |
| Dispersion correction | -0.036755422 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.73649 | -17.41860 | -0.68211 |
| y | -8.02383 | 7.38997 | -0.63386 |
| z | -7.94667 | 6.79706 | -1.14960 |
| μ [Debye] | 3.76035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10606098 | Eh |
| Final Single Point Energy | -1560.1428164 | |
| CPCM Dielectric | -0.0432791 | Eh |
| Nuclear Repulsion | 3493.0021784 | Eh |
| Dispersion correction | -0.036755422 | Eh |
Report data
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