GENERAL INFO
| Title: | Flucythrinate_CONF90_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412339 |
| 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 | 1.356085 |
| F2 | C27 | 1.340156 |
| O3 | C16 | 1.420443 |
| O3 | C13 | 1.342890 |
| O4 | C13 | 1.202824 |
| O5 | C19 | 1.372804 |
| O5 | C27 | 1.362018 |
| O6 | C28 | 1.372740 |
| O6 | C23 | 1.365245 |
| N7 | C24 | 1.150192 |
| C8 | C10 | 1.516821 |
| C8 | H34 | 1.094071 |
| C8 | C9 | 1.535348 |
| C8 | C13 | 1.508877 |
| C9 | C12 | 1.523844 |
| C9 | C11 | 1.525311 |
| C9 | H35 | 1.094109 |
| C10 | C15 | 1.393861 |
| C10 | C14 | 1.386981 |
| C11 | H37 | 1.090604 |
| C11 | H38 | 1.090662 |
| C11 | H36 | 1.092265 |
| C12 | H41 | 1.092639 |
| C12 | H39 | 1.090085 |
| C12 | H40 | 1.090691 |
| C14 | C17 | 1.389943 |
| C14 | H42 | 1.082833 |
| C15 | C18 | 1.382246 |
| C15 | H43 | 1.082737 |
| C16 | C20 | 1.512278 |
| C16 | C24 | 1.462907 |
| C16 | H44 | 1.095140 |
| C17 | H45 | 1.081326 |
| C17 | C19 | 1.387067 |
| C18 | C19 | 1.389333 |
| C18 | H46 | 1.082235 |
| C20 | C21 | 1.388176 |
| C20 | C22 | 1.386828 |
| C21 | H47 | 1.083550 |
| C21 | C23 | 1.386871 |
| C22 | C25 | 1.387178 |
| C22 | H48 | 1.082320 |
| C23 | C26 | 1.390432 |
| C25 | H49 | 1.081668 |
| C25 | C26 | 1.386504 |
| C26 | H50 | 1.082046 |
| C27 | H51 | 1.092871 |
| C28 | C30 | 1.387059 |
| C28 | C29 | 1.389525 |
| C29 | C31 | 1.387344 |
| C29 | H52 | 1.082430 |
| C30 | H53 | 1.082687 |
| C30 | C32 | 1.387633 |
| C31 | C33 | 1.388735 |
| C31 | H54 | 1.082141 |
| C32 | H55 | 1.082013 |
| C32 | C33 | 1.387787 |
| C33 | H56 | 1.081779 |
Solvation input
| CPCM Dielectric | -0.04426010Eh |
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 | -1560.10809075 | Eh |
| Nuclear Repulsion | 3481.90800134 | Eh |
| Electronic Energy | -5042.01609210 | Eh |
| One Electron Energy | -9055.24104568 | Eh |
| Two Electron Energy | 4013.22495358 | Eh |
| Potential Energy | -3113.73380580 | Eh |
| Kinetic Energy | 1553.62571505 | Eh |
| Virial Ratio | 2.00417242 | |
| Dispersion correction | -0.036602995 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.40379 | -21.35370 | 0.05008 |
| y | -7.82949 | 7.71198 | -0.11751 |
| z | -14.61748 | 13.47242 | -1.14507 |
| μ [Debye] | 2.92859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10809075 | Eh |
| Final Single Point Energy | -1560.14469375 | |
| CPCM Dielectric | -0.0442601 | Eh |
| Nuclear Repulsion | 3481.90800134 | Eh |
| Dispersion correction | -0.036602995 | Eh |
Report data
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