GENERAL INFO
| Title: | Flucythrinate_CONF274_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459974 |
| 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 | 1.344430 |
| F2 | C27 | 1.353695 |
| O3 | C13 | 1.343145 |
| O3 | C16 | 1.414650 |
| O4 | C13 | 1.203026 |
| O5 | C19 | 1.375607 |
| O5 | C27 | 1.361864 |
| O6 | C28 | 1.370877 |
| O6 | C23 | 1.375148 |
| N7 | C24 | 1.150240 |
| C8 | H34 | 1.093669 |
| C8 | C9 | 1.540712 |
| C8 | C10 | 1.514664 |
| C8 | C13 | 1.509695 |
| C9 | H35 | 1.093676 |
| C9 | C12 | 1.523252 |
| C9 | C11 | 1.524988 |
| C10 | C14 | 1.391526 |
| C10 | C15 | 1.391369 |
| C11 | H38 | 1.092054 |
| C11 | H36 | 1.090450 |
| C11 | H37 | 1.092232 |
| C12 | H40 | 1.092429 |
| C12 | H41 | 1.090152 |
| C12 | H39 | 1.090654 |
| C14 | C17 | 1.384488 |
| C14 | H42 | 1.082748 |
| C15 | C18 | 1.387747 |
| C15 | H43 | 1.082293 |
| C16 | H44 | 1.093667 |
| C16 | C20 | 1.516778 |
| C16 | C24 | 1.468870 |
| C17 | C19 | 1.385630 |
| C17 | H45 | 1.081910 |
| C18 | H46 | 1.081990 |
| C18 | C19 | 1.388313 |
| C20 | C22 | 1.390677 |
| C20 | C21 | 1.387190 |
| C21 | H47 | 1.082670 |
| C21 | C23 | 1.386542 |
| C22 | H48 | 1.082798 |
| C22 | C25 | 1.386029 |
| C23 | C26 | 1.383407 |
| C25 | H49 | 1.081401 |
| C25 | C26 | 1.387231 |
| C26 | H50 | 1.082171 |
| C27 | H51 | 1.092044 |
| C28 | C29 | 1.389633 |
| C28 | C30 | 1.391149 |
| C29 | H52 | 1.082029 |
| C29 | C31 | 1.389774 |
| C30 | H53 | 1.082796 |
| C30 | C32 | 1.385250 |
| C31 | H54 | 1.082087 |
| C31 | C33 | 1.386330 |
| C32 | H55 | 1.082066 |
| C32 | C33 | 1.389419 |
| C33 | H56 | 1.081628 |
Solvation input
| CPCM Dielectric | -0.04677320Eh |
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 | -1560.10645897 | Eh |
| Nuclear Repulsion | 3507.86100363 | Eh |
| Electronic Energy | -5067.96746260 | Eh |
| One Electron Energy | -9106.63621271 | Eh |
| Two Electron Energy | 4038.66875011 | Eh |
| Potential Energy | -3113.71727203 | Eh |
| Kinetic Energy | 1553.61081306 | Eh |
| Virial Ratio | 2.00418100 | |
| Dispersion correction | -0.038032502 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.14198 | -23.00825 | 0.13373 |
| y | -7.45890 | 7.02534 | -0.43356 |
| z | 12.78036 | -14.00163 | -1.22127 |
| μ [Debye] | 3.31151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10645897 | Eh |
| Final Single Point Energy | -1560.14449147 | |
| CPCM Dielectric | -0.0467732 | Eh |
| Nuclear Repulsion | 3507.86100363 | Eh |
| Dispersion correction | -0.038032502 | Eh |
Report data
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