GENERAL INFO
| Title: | Flucythrinate_CONF88_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460022 |
| 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 | 1.356885 |
| F2 | C27 | 1.351636 |
| O3 | C16 | 1.421507 |
| O3 | C13 | 1.340788 |
| O4 | C13 | 1.203178 |
| O5 | C19 | 1.384164 |
| O5 | C27 | 1.355246 |
| O6 | C28 | 1.370694 |
| O6 | C23 | 1.371203 |
| N7 | C24 | 1.150128 |
| C8 | C10 | 1.515667 |
| C8 | H34 | 1.093418 |
| C8 | C9 | 1.538242 |
| C8 | C13 | 1.509401 |
| C9 | C12 | 1.523545 |
| C9 | H35 | 1.093354 |
| C9 | C11 | 1.525147 |
| C10 | C14 | 1.390315 |
| C10 | C15 | 1.391897 |
| C11 | H38 | 1.091953 |
| C11 | H37 | 1.092166 |
| C11 | H36 | 1.090521 |
| C12 | H39 | 1.092268 |
| C12 | H40 | 1.090350 |
| C12 | H41 | 1.090597 |
| C14 | C17 | 1.387059 |
| C14 | H42 | 1.082920 |
| C15 | C18 | 1.385643 |
| C15 | H43 | 1.082251 |
| C16 | C24 | 1.466034 |
| C16 | H44 | 1.092932 |
| C16 | C20 | 1.512284 |
| C17 | C19 | 1.386131 |
| C17 | H45 | 1.080130 |
| C18 | C19 | 1.385558 |
| C18 | H46 | 1.082310 |
| C20 | C21 | 1.392145 |
| C20 | C22 | 1.385920 |
| C21 | H47 | 1.083213 |
| C21 | C23 | 1.382957 |
| C22 | H48 | 1.082269 |
| C22 | C25 | 1.389538 |
| C23 | C26 | 1.389766 |
| C25 | H49 | 1.081572 |
| C25 | C26 | 1.384136 |
| C26 | H50 | 1.082590 |
| C27 | H51 | 1.087856 |
| C28 | C30 | 1.388982 |
| C28 | C29 | 1.389834 |
| C29 | C31 | 1.386163 |
| C29 | H52 | 1.082735 |
| C30 | H53 | 1.081744 |
| C30 | C32 | 1.388597 |
| C31 | H54 | 1.082130 |
| C31 | C33 | 1.388995 |
| C32 | H55 | 1.082145 |
| C32 | C33 | 1.387336 |
| C33 | H56 | 1.081660 |
Solvation input
| CPCM Dielectric | -0.04557960Eh |
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 | -1560.10348081 | Eh |
| Nuclear Repulsion | 3504.63869252 | Eh |
| Electronic Energy | -5064.74217332 | Eh |
| One Electron Energy | -9101.54080508 | Eh |
| Two Electron Energy | 4036.79863175 | Eh |
| Potential Energy | -3113.74995581 | Eh |
| Kinetic Energy | 1553.64647500 | Eh |
| Virial Ratio | 2.00415603 | |
| Dispersion correction | -0.037392511 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.23566 | -18.81787 | -1.58221 |
| y | -5.90361 | 5.13887 | -0.76474 |
| z | 1.06391 | -2.45481 | -1.39090 |
| μ [Debye] | 5.69660 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10348081 | Eh |
| Final Single Point Energy | -1560.14087332 | |
| CPCM Dielectric | -0.0455796 | Eh |
| Nuclear Repulsion | 3504.63869252 | Eh |
| Dispersion correction | -0.037392511 | Eh |
Report data
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