GENERAL INFO
| Title: | Flucythrinate_CONF371_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419270 |
| 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 | 1.340943 |
| F2 | C27 | 1.354472 |
| O3 | C13 | 1.342611 |
| O3 | C16 | 1.420387 |
| O4 | C13 | 1.201022 |
| O5 | C19 | 1.369500 |
| O5 | C27 | 1.357346 |
| O6 | C28 | 1.371203 |
| O6 | C23 | 1.361837 |
| N7 | C24 | 1.148313 |
| C8 | C13 | 1.510326 |
| C8 | H34 | 1.094612 |
| C8 | C10 | 1.516251 |
| C8 | C9 | 1.534648 |
| C9 | C12 | 1.524106 |
| C9 | H35 | 1.094283 |
| C9 | C11 | 1.524984 |
| C10 | C15 | 1.386416 |
| C10 | C14 | 1.393956 |
| C11 | H36 | 1.091027 |
| C11 | H37 | 1.092706 |
| C11 | H38 | 1.090702 |
| C12 | H39 | 1.092962 |
| C12 | H41 | 1.091051 |
| C12 | H40 | 1.090302 |
| C14 | H42 | 1.083054 |
| C14 | C17 | 1.381855 |
| C15 | H43 | 1.083118 |
| C15 | C18 | 1.389757 |
| C16 | C24 | 1.463816 |
| C16 | C20 | 1.513261 |
| C16 | H44 | 1.095158 |
| C17 | H45 | 1.082755 |
| C17 | C19 | 1.389545 |
| C18 | H46 | 1.081548 |
| C18 | C19 | 1.386890 |
| C20 | C22 | 1.387467 |
| C20 | C21 | 1.389125 |
| C21 | C23 | 1.387564 |
| C21 | H47 | 1.083747 |
| C22 | H48 | 1.082727 |
| C22 | C25 | 1.387284 |
| C23 | C26 | 1.390783 |
| C25 | H49 | 1.082129 |
| C25 | C26 | 1.386051 |
| C26 | H50 | 1.082562 |
| C27 | H51 | 1.093107 |
| C28 | C30 | 1.389076 |
| C28 | C29 | 1.386332 |
| C29 | H52 | 1.082228 |
| C29 | C31 | 1.388091 |
| C30 | C32 | 1.386977 |
| C30 | H53 | 1.083165 |
| C31 | H54 | 1.082393 |
| C31 | C33 | 1.387682 |
| C32 | C33 | 1.388959 |
| C32 | H55 | 1.082512 |
| C33 | H56 | 1.081981 |
Solvation input
| CPCM Dielectric | -0.03826275Eh |
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 | -1560.12040277 | Eh |
| Nuclear Repulsion | 3445.24980327 | Eh |
| Electronic Energy | -5005.37020604 | Eh |
| One Electron Energy | -8982.71109454 | Eh |
| Two Electron Energy | 3977.34088850 | Eh |
| Potential Energy | -3113.76739554 | Eh |
| Kinetic Energy | 1553.64699277 | Eh |
| Virial Ratio | 2.00416659 | |
| Dispersion correction | -0.034636651 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.92855 | -22.89599 | 0.03256 |
| y | -8.46461 | 7.33059 | -1.13402 |
| z | -9.10170 | 8.26899 | -0.83271 |
| μ [Debye] | 3.57705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.12040277 | Eh |
| Final Single Point Energy | -1560.15503942 | |
| CPCM Dielectric | -0.03826275 | Eh |
| Nuclear Repulsion | 3445.24980327 | Eh |
| Dispersion correction | -0.034636651 | Eh |
Report data
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