GENERAL INFO
| Title: | Flucythrinate_CONF444_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419266 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.356318 |
| F2 | C27 | 1.341878 |
| O3 | C16 | 1.420160 |
| O3 | C13 | 1.341916 |
| O4 | C13 | 1.200922 |
| O5 | C19 | 1.369955 |
| O5 | C27 | 1.356515 |
| O6 | C28 | 1.366882 |
| O6 | C23 | 1.365143 |
| N7 | C24 | 1.148383 |
| C8 | C13 | 1.511769 |
| C8 | C9 | 1.538980 |
| C8 | H34 | 1.093733 |
| C8 | C10 | 1.516369 |
| C9 | C11 | 1.525397 |
| C9 | C12 | 1.523642 |
| C9 | H35 | 1.093655 |
| C10 | C15 | 1.389554 |
| C10 | C14 | 1.392517 |
| C11 | H38 | 1.092513 |
| C11 | H37 | 1.090978 |
| C11 | H36 | 1.092314 |
| C12 | H39 | 1.092717 |
| C12 | H40 | 1.090408 |
| C12 | H41 | 1.090982 |
| C14 | C17 | 1.383386 |
| C14 | H42 | 1.083386 |
| C15 | H43 | 1.082537 |
| C15 | C18 | 1.388687 |
| C16 | H44 | 1.093398 |
| C16 | C20 | 1.514023 |
| C16 | C24 | 1.466632 |
| C17 | H45 | 1.082458 |
| C17 | C19 | 1.387679 |
| C18 | H46 | 1.081461 |
| C18 | C19 | 1.388015 |
| C20 | C21 | 1.391147 |
| C20 | C22 | 1.386498 |
| C21 | C23 | 1.383943 |
| C21 | H47 | 1.082976 |
| C22 | C25 | 1.389367 |
| C22 | H48 | 1.082401 |
| C23 | C26 | 1.389932 |
| C25 | H49 | 1.081934 |
| C25 | C26 | 1.384371 |
| C26 | H50 | 1.082785 |
| C27 | H51 | 1.093146 |
| C28 | C29 | 1.389280 |
| C28 | C30 | 1.389101 |
| C29 | C31 | 1.386129 |
| C29 | H52 | 1.082695 |
| C30 | H53 | 1.082398 |
| C30 | C32 | 1.388636 |
| C31 | C33 | 1.388814 |
| C31 | H54 | 1.082421 |
| C32 | H55 | 1.082623 |
| C32 | C33 | 1.387533 |
| C33 | H56 | 1.082015 |
Solvation input
| CPCM Dielectric | -0.04066982Eh |
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 | -1560.11749953 | Eh |
| Nuclear Repulsion | 3505.89342164 | Eh |
| Electronic Energy | -5066.01092117 | Eh |
| One Electron Energy | -9103.72482419 | Eh |
| Two Electron Energy | 4037.71390302 | Eh |
| Potential Energy | -3113.76396339 | Eh |
| Kinetic Energy | 1553.64646386 | Eh |
| Virial Ratio | 2.00416506 | |
| Dispersion correction | -0.037047807 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.64220 | -21.40327 | -0.76106 |
| y | -10.17157 | 8.48431 | -1.68726 |
| z | 9.73777 | -10.54051 | -0.80274 |
| μ [Debye] | 5.12816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.11749953 | Eh |
| Final Single Point Energy | -1560.15454734 | |
| CPCM Dielectric | -0.04066982 | Eh |
| Nuclear Repulsion | 3505.89342164 | Eh |
| Dispersion correction | -0.037047807 | Eh |
Report data
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