GENERAL INFO
| Title: | Flucythrinate_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412404 |
| 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 | 1.350721 |
| F2 | C27 | 1.355980 |
| O3 | C13 | 1.342920 |
| O3 | C16 | 1.419243 |
| O4 | C13 | 1.202795 |
| O5 | C19 | 1.380966 |
| O5 | C27 | 1.358044 |
| O6 | C28 | 1.371732 |
| O6 | C23 | 1.362796 |
| N7 | C24 | 1.150067 |
| C8 | C13 | 1.510209 |
| C8 | H34 | 1.094505 |
| C8 | C10 | 1.516241 |
| C8 | C9 | 1.534688 |
| C9 | C11 | 1.525284 |
| C9 | C12 | 1.524353 |
| C9 | H35 | 1.094196 |
| C10 | C14 | 1.387350 |
| C10 | C15 | 1.392927 |
| C11 | H36 | 1.092416 |
| C11 | H38 | 1.090770 |
| C11 | H37 | 1.090407 |
| C12 | H41 | 1.090063 |
| C12 | H39 | 1.090636 |
| C12 | H40 | 1.092556 |
| C14 | H42 | 1.082902 |
| C14 | C17 | 1.389317 |
| C15 | H43 | 1.083038 |
| C15 | C18 | 1.383201 |
| C16 | C20 | 1.513135 |
| C16 | C24 | 1.463202 |
| C16 | H44 | 1.095007 |
| C17 | H45 | 1.079898 |
| C17 | C19 | 1.387237 |
| C18 | H46 | 1.082713 |
| C18 | C19 | 1.388800 |
| C20 | C22 | 1.387825 |
| C20 | C21 | 1.387906 |
| C21 | C23 | 1.388076 |
| C21 | H47 | 1.083770 |
| C22 | H48 | 1.082439 |
| C22 | C25 | 1.386971 |
| C23 | C26 | 1.390014 |
| C25 | H49 | 1.081619 |
| C25 | C26 | 1.386630 |
| C26 | H50 | 1.082380 |
| C27 | H51 | 1.088314 |
| C28 | C29 | 1.388372 |
| C28 | C30 | 1.386372 |
| C29 | C31 | 1.387350 |
| C29 | H52 | 1.083033 |
| C30 | H53 | 1.082687 |
| C30 | C32 | 1.388463 |
| C31 | C33 | 1.389181 |
| C31 | H54 | 1.081968 |
| C32 | H55 | 1.082166 |
| C32 | C33 | 1.388163 |
| C33 | H56 | 1.081786 |
Solvation input
| CPCM Dielectric | -0.04252000Eh |
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 | -1560.10552363 | Eh |
| Nuclear Repulsion | 3461.67237404 | Eh |
| Electronic Energy | -5021.77789767 | Eh |
| One Electron Energy | -9015.84595641 | Eh |
| Two Electron Energy | 3994.06805874 | Eh |
| Potential Energy | -3113.72473334 | Eh |
| Kinetic Energy | 1553.61920972 | Eh |
| Virial Ratio | 2.00417497 | |
| Dispersion correction | -0.035176503 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.50888 | -20.26404 | -0.75516 |
| y | -6.23542 | 6.00670 | -0.22872 |
| z | -13.11242 | 11.56209 | -1.55033 |
| μ [Debye] | 4.42163 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10552363 | Eh |
| Final Single Point Energy | -1560.14070013 | |
| CPCM Dielectric | -0.04252 | Eh |
| Nuclear Repulsion | 3461.67237404 | Eh |
| Dispersion correction | -0.035176503 | Eh |
Report data
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