GENERAL INFO
| Title: | Flucythrinate_CONF221_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459968 |
| 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 | 1.354064 |
| F2 | C27 | 1.346307 |
| O3 | C16 | 1.421199 |
| O3 | C13 | 1.341734 |
| O4 | C13 | 1.202621 |
| O5 | C27 | 1.361287 |
| O5 | C19 | 1.381157 |
| O6 | C28 | 1.371682 |
| O6 | C23 | 1.368459 |
| N7 | C24 | 1.149811 |
| C8 | C10 | 1.517888 |
| C8 | H34 | 1.093836 |
| C8 | C9 | 1.535057 |
| C8 | C13 | 1.509071 |
| C9 | C11 | 1.525131 |
| C9 | H35 | 1.093678 |
| C9 | C12 | 1.523403 |
| C10 | C14 | 1.392153 |
| C10 | C15 | 1.390662 |
| C11 | H38 | 1.090612 |
| C11 | H36 | 1.090517 |
| C11 | H37 | 1.092144 |
| C12 | H39 | 1.089935 |
| C12 | H41 | 1.092221 |
| C12 | H40 | 1.090315 |
| C14 | C17 | 1.386616 |
| C14 | H42 | 1.082658 |
| C15 | C18 | 1.386792 |
| C15 | H43 | 1.082807 |
| C16 | C20 | 1.512184 |
| C16 | C24 | 1.463301 |
| C16 | H44 | 1.094917 |
| C17 | H45 | 1.082151 |
| C17 | C19 | 1.386926 |
| C18 | H46 | 1.082159 |
| C18 | C19 | 1.384482 |
| C20 | C21 | 1.389568 |
| C20 | C22 | 1.386236 |
| C21 | H47 | 1.083356 |
| C21 | C23 | 1.385225 |
| C22 | C25 | 1.388220 |
| C22 | H48 | 1.082354 |
| C23 | C26 | 1.390352 |
| C25 | H49 | 1.081553 |
| C25 | C26 | 1.385261 |
| C26 | H50 | 1.082351 |
| C27 | H51 | 1.091603 |
| C28 | C30 | 1.387840 |
| C28 | C29 | 1.389106 |
| C29 | C31 | 1.387430 |
| C29 | H52 | 1.081860 |
| C30 | H53 | 1.082433 |
| C30 | C32 | 1.387035 |
| C31 | C33 | 1.387718 |
| C31 | H54 | 1.081858 |
| C32 | H55 | 1.081884 |
| C32 | C33 | 1.387644 |
| C33 | H56 | 1.081604 |
Solvation input
| CPCM Dielectric | -0.04653981Eh |
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 | -1560.10641824 | Eh |
| Nuclear Repulsion | 3480.61805715 | Eh |
| Electronic Energy | -5040.72447538 | Eh |
| One Electron Energy | -9053.29963903 | Eh |
| Two Electron Energy | 4012.57516364 | Eh |
| Potential Energy | -3113.74775562 | Eh |
| Kinetic Energy | 1553.64133738 | Eh |
| Virial Ratio | 2.00416124 | |
| Dispersion correction | -0.036401918 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.68529 | -21.24006 | 0.44523 |
| y | -9.80845 | 8.39054 | -1.41791 |
| z | -10.81660 | 9.18503 | -1.63157 |
| μ [Debye] | 5.60968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10641824 | Eh |
| Final Single Point Energy | -1560.14282015 | |
| CPCM Dielectric | -0.04653981 | Eh |
| Nuclear Repulsion | 3480.61805715 | Eh |
| Dispersion correction | -0.036401918 | Eh |
Report data
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