GENERAL INFO
| Title: | flumiclorac-pentyl_CONF251_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363806 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721545 |
| F2 | C19 | 1.335032 |
| O3 | C15 | 1.204149 |
| O4 | C16 | 1.204580 |
| O5 | C28 | 1.406042 |
| O5 | C20 | 1.347871 |
| O6 | C29 | 1.315856 |
| O6 | C26 | 1.443067 |
| O7 | C29 | 1.205779 |
| N8 | C16 | 1.393504 |
| N8 | C15 | 1.392429 |
| N8 | C17 | 1.404387 |
| C9 | C10 | 1.528121 |
| C9 | H31 | 1.090285 |
| C9 | H30 | 1.093618 |
| C9 | C11 | 1.530151 |
| C10 | H33 | 1.090322 |
| C10 | C12 | 1.529565 |
| C10 | H32 | 1.093511 |
| C11 | C13 | 1.483315 |
| C11 | H35 | 1.094531 |
| C11 | H34 | 1.092281 |
| C12 | H36 | 1.092327 |
| C12 | H37 | 1.094427 |
| C12 | C14 | 1.483194 |
| C13 | C15 | 1.482650 |
| C13 | C14 | 1.333855 |
| C14 | C16 | 1.482405 |
| C17 | C19 | 1.382984 |
| C17 | C18 | 1.388934 |
| C18 | H38 | 1.081426 |
| C18 | C20 | 1.387008 |
| C19 | C22 | 1.379125 |
| C20 | C24 | 1.397103 |
| C21 | C25 | 1.525821 |
| C21 | H39 | 1.095366 |
| C21 | C23 | 1.527283 |
| C21 | H40 | 1.094377 |
| C22 | H43 | 1.081768 |
| C22 | C24 | 1.381615 |
| C23 | H42 | 1.093530 |
| C23 | H41 | 1.093010 |
| C23 | C26 | 1.515323 |
| C25 | H44 | 1.091633 |
| C25 | H45 | 1.095237 |
| C25 | C27 | 1.520879 |
| C26 | H47 | 1.091060 |
| C26 | H46 | 1.089151 |
| C27 | H48 | 1.090352 |
| C27 | H50 | 1.092115 |
| C27 | H49 | 1.091955 |
| C28 | H51 | 1.094023 |
| C28 | H52 | 1.091713 |
| C28 | C29 | 1.515069 |
Solvation input
| CPCM Dielectric | -0.04881684Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20463801 | Eh |
| Nuclear Repulsion | 3114.89285533 | Eh |
| Electronic Energy | -4920.09749334 | Eh |
| One Electron Energy | -8667.91935057 | Eh |
| Two Electron Energy | 3747.82185724 | Eh |
| Potential Energy | -3604.14728462 | Eh |
| Kinetic Energy | 1798.94264661 | Eh |
| Virial Ratio | 2.00348093 | |
| Dispersion correction | -0.031462922 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.79720 | 30.70483 | -2.09236 |
| y | -48.81747 | 45.77864 | -3.03883 |
| z | -11.26049 | 11.41336 | 0.15286 |
| μ [Debye] | 9.38603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20463801 | Eh |
| Final Single Point Energy | -1805.23610093 | |
| CPCM Dielectric | -0.04881684 | Eh |
| Nuclear Repulsion | 3114.89285533 | Eh |
| Dispersion correction | -0.031462922 | Eh |
Report data
This HTML file
