GENERAL INFO
| Title: | Flucythrinate_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419179 |
| 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 | 1.351633 |
| F2 | C27 | 1.356769 |
| O3 | C16 | 1.420714 |
| O3 | C13 | 1.342158 |
| O4 | C13 | 1.202949 |
| O5 | C19 | 1.385618 |
| O5 | C27 | 1.356038 |
| O6 | C23 | 1.368761 |
| O6 | C28 | 1.370237 |
| N7 | C24 | 1.150184 |
| C8 | C10 | 1.516913 |
| C8 | H34 | 1.093953 |
| C8 | C9 | 1.535343 |
| C8 | C13 | 1.508380 |
| C9 | C11 | 1.524829 |
| C9 | H35 | 1.094108 |
| C9 | C12 | 1.523971 |
| C10 | C15 | 1.392390 |
| C10 | C14 | 1.389531 |
| C11 | H36 | 1.090497 |
| C11 | H37 | 1.090698 |
| C11 | H38 | 1.092297 |
| C12 | H40 | 1.090278 |
| C12 | H39 | 1.092570 |
| C12 | H41 | 1.090633 |
| C14 | C17 | 1.387404 |
| C14 | H42 | 1.082807 |
| C15 | C18 | 1.385466 |
| C15 | H43 | 1.082662 |
| C16 | C20 | 1.512594 |
| C16 | C24 | 1.463076 |
| C16 | H44 | 1.094784 |
| C17 | H45 | 1.082330 |
| C17 | C19 | 1.384166 |
| C18 | H46 | 1.080189 |
| C18 | C19 | 1.387649 |
| C20 | C21 | 1.389725 |
| C20 | C22 | 1.386635 |
| C21 | H47 | 1.083494 |
| C21 | C23 | 1.385432 |
| C22 | C25 | 1.388299 |
| C22 | H48 | 1.082463 |
| C23 | C26 | 1.389917 |
| C25 | H49 | 1.081630 |
| C25 | C26 | 1.385797 |
| C26 | H50 | 1.082459 |
| C27 | H51 | 1.088022 |
| C28 | C30 | 1.389535 |
| C28 | C29 | 1.388976 |
| C29 | C31 | 1.388834 |
| C29 | H52 | 1.081798 |
| C30 | H53 | 1.082807 |
| C30 | C32 | 1.386090 |
| C31 | C33 | 1.387668 |
| C31 | H54 | 1.082093 |
| C32 | H55 | 1.082119 |
| C32 | C33 | 1.388909 |
| C33 | H56 | 1.081668 |
Solvation input
| CPCM Dielectric | -0.04321335Eh |
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 | -1560.10585856 | Eh |
| Nuclear Repulsion | 3489.88557064 | Eh |
| Electronic Energy | -5049.99142920 | Eh |
| One Electron Energy | -9072.09017076 | Eh |
| Two Electron Energy | 4022.09874157 | Eh |
| Potential Energy | -3113.73901309 | Eh |
| Kinetic Energy | 1553.63315452 | Eh |
| Virial Ratio | 2.00416617 | |
| Dispersion correction | -0.036638715 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.57845 | -17.38364 | -0.80519 |
| y | -7.78379 | 7.08795 | -0.69584 |
| z | -5.97290 | 4.97657 | -0.99633 |
| μ [Debye] | 3.70544 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10585856 | Eh |
| Final Single Point Energy | -1560.14249728 | |
| CPCM Dielectric | -0.04321335 | Eh |
| Nuclear Repulsion | 3489.88557064 | Eh |
| Dispersion correction | -0.036638715 | Eh |
Report data
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