GENERAL INFO
| Title: | Flucythrinate_CONF247_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459971 |
| 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 | 1.342450 |
| F2 | C27 | 1.355890 |
| O3 | C13 | 1.343795 |
| O3 | C16 | 1.428411 |
| O4 | C13 | 1.202915 |
| O5 | C19 | 1.375481 |
| O5 | C27 | 1.362072 |
| O6 | C28 | 1.369944 |
| O6 | C23 | 1.364565 |
| N7 | C24 | 1.150240 |
| C8 | C13 | 1.508127 |
| C8 | H34 | 1.094086 |
| C8 | C10 | 1.519157 |
| C8 | C9 | 1.534123 |
| C9 | C11 | 1.525229 |
| C9 | H35 | 1.094187 |
| C9 | C12 | 1.523808 |
| C10 | C14 | 1.391757 |
| C10 | C15 | 1.390739 |
| C11 | H36 | 1.092396 |
| C11 | H37 | 1.090513 |
| C11 | H38 | 1.090725 |
| C12 | H39 | 1.092428 |
| C12 | H40 | 1.090179 |
| C12 | H41 | 1.090432 |
| C14 | H42 | 1.082846 |
| C14 | C17 | 1.385008 |
| C15 | H43 | 1.082691 |
| C15 | C18 | 1.387966 |
| C16 | C24 | 1.461956 |
| C16 | H44 | 1.093760 |
| C16 | C20 | 1.508591 |
| C17 | C19 | 1.387623 |
| C17 | H45 | 1.082577 |
| C18 | C19 | 1.387810 |
| C18 | H46 | 1.081284 |
| C20 | C22 | 1.386003 |
| C20 | C21 | 1.390206 |
| C21 | C23 | 1.383902 |
| C21 | H47 | 1.084022 |
| C22 | H48 | 1.081967 |
| C22 | C25 | 1.389229 |
| C23 | C26 | 1.391595 |
| C25 | H49 | 1.081301 |
| C25 | C26 | 1.385447 |
| C26 | H50 | 1.082535 |
| C27 | H51 | 1.092079 |
| C28 | C30 | 1.389039 |
| C28 | C29 | 1.387791 |
| C29 | C31 | 1.386877 |
| C29 | H52 | 1.082277 |
| C30 | H53 | 1.082473 |
| C30 | C32 | 1.387912 |
| C31 | C33 | 1.388209 |
| C31 | H54 | 1.082057 |
| C32 | C33 | 1.388546 |
| C32 | H55 | 1.082004 |
| C33 | H56 | 1.081661 |
Solvation input
| CPCM Dielectric | -0.04340270Eh |
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 | -1560.10644949 | Eh |
| Nuclear Repulsion | 3486.55947381 | Eh |
| Electronic Energy | -5046.66592330 | Eh |
| One Electron Energy | -9064.08717243 | Eh |
| Two Electron Energy | 4017.42124913 | Eh |
| Potential Energy | -3113.73055234 | Eh |
| Kinetic Energy | 1553.62410285 | Eh |
| Virial Ratio | 2.00417240 | |
| Dispersion correction | -0.037269980 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.99138 | -21.15559 | -0.16420 |
| y | -9.10201 | 8.79326 | -0.30875 |
| z | 2.50344 | -3.72689 | -1.22344 |
| μ [Debye] | 3.23428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10644949 | Eh |
| Final Single Point Energy | -1560.14371947 | |
| CPCM Dielectric | -0.0434027 | Eh |
| Nuclear Repulsion | 3486.55947381 | Eh |
| Dispersion correction | -0.037269980 | Eh |
Report data
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