GENERAL INFO
| Title: | Flucythrinate_CONF293_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459975 |
| 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 | 1.354004 |
| F2 | C27 | 1.345077 |
| O3 | C16 | 1.430128 |
| O3 | C13 | 1.344603 |
| O4 | C13 | 1.202805 |
| O5 | C27 | 1.361995 |
| O5 | C19 | 1.376072 |
| O6 | C23 | 1.368734 |
| O6 | C28 | 1.371228 |
| N7 | C24 | 1.149739 |
| C8 | H34 | 1.094298 |
| C8 | C13 | 1.508873 |
| C8 | C10 | 1.518157 |
| C8 | C9 | 1.533517 |
| C9 | H35 | 1.094130 |
| C9 | C12 | 1.523628 |
| C9 | C11 | 1.524824 |
| C10 | C14 | 1.387477 |
| C10 | C15 | 1.393923 |
| C11 | H36 | 1.092265 |
| C11 | H38 | 1.090703 |
| C11 | H37 | 1.090480 |
| C12 | H41 | 1.092411 |
| C12 | H39 | 1.090063 |
| C12 | H40 | 1.090664 |
| C14 | H42 | 1.082737 |
| C14 | C17 | 1.389491 |
| C15 | H43 | 1.082811 |
| C15 | C18 | 1.382605 |
| C16 | C24 | 1.461895 |
| C16 | C20 | 1.507898 |
| C16 | H44 | 1.093561 |
| C17 | H45 | 1.082023 |
| C17 | C19 | 1.386141 |
| C18 | H46 | 1.082224 |
| C18 | C19 | 1.387677 |
| C20 | C22 | 1.387426 |
| C20 | C21 | 1.391368 |
| C21 | H47 | 1.084007 |
| C21 | C23 | 1.383645 |
| C22 | H48 | 1.081933 |
| C22 | C25 | 1.389385 |
| C23 | C26 | 1.390778 |
| C25 | H49 | 1.081509 |
| C25 | C26 | 1.384882 |
| C26 | H50 | 1.082871 |
| C27 | H51 | 1.089398 |
| C28 | C29 | 1.388989 |
| C28 | C30 | 1.389566 |
| C29 | C31 | 1.386405 |
| C29 | H52 | 1.082649 |
| C30 | H53 | 1.082182 |
| C30 | C32 | 1.388291 |
| C31 | C33 | 1.388330 |
| C31 | H54 | 1.082002 |
| C32 | H55 | 1.081991 |
| C32 | C33 | 1.387547 |
| C33 | H56 | 1.081530 |
Solvation input
| CPCM Dielectric | -0.04223750Eh |
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 | -1560.10601688 | Eh |
| Nuclear Repulsion | 3466.06751231 | Eh |
| Electronic Energy | -5026.17352919 | Eh |
| One Electron Energy | -9022.80404578 | Eh |
| Two Electron Energy | 3996.63051659 | Eh |
| Potential Energy | -3113.72931314 | Eh |
| Kinetic Energy | 1553.62329627 | Eh |
| Virial Ratio | 2.00417265 | |
| Dispersion correction | -0.036486495 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.27681 | -23.28252 | -0.00571 |
| y | -8.33106 | 7.79040 | -0.54066 |
| z | -1.36916 | 0.66820 | -0.70097 |
| μ [Debye] | 2.25017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10601688 | Eh |
| Final Single Point Energy | -1560.14250337 | |
| CPCM Dielectric | -0.0422375 | Eh |
| Nuclear Repulsion | 3466.06751231 | Eh |
| Dispersion correction | -0.036486495 | Eh |
Report data
This HTML file
