GENERAL INFO
| Title: | flumiclorac-pentyl_CONF313_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363941 |
| 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 | 1.722842 |
| F2 | C19 | 1.335385 |
| O3 | C15 | 1.202135 |
| O4 | C16 | 1.202576 |
| O5 | C28 | 1.404556 |
| O5 | C20 | 1.343986 |
| O6 | C26 | 1.438602 |
| O6 | C29 | 1.311304 |
| O7 | C29 | 1.205492 |
| N8 | C16 | 1.391691 |
| N8 | C17 | 1.403681 |
| N8 | C15 | 1.394102 |
| C9 | C10 | 1.527808 |
| C9 | H30 | 1.093875 |
| C9 | H31 | 1.090870 |
| C9 | C11 | 1.530374 |
| C10 | C12 | 1.530108 |
| C10 | H32 | 1.093951 |
| C10 | H33 | 1.090940 |
| C11 | H35 | 1.094969 |
| C11 | H34 | 1.092882 |
| C11 | C13 | 1.483026 |
| C12 | H36 | 1.092635 |
| C12 | C14 | 1.483271 |
| C12 | H37 | 1.094742 |
| C13 | C15 | 1.483758 |
| C13 | C14 | 1.333583 |
| C14 | C16 | 1.482973 |
| C17 | C19 | 1.382763 |
| C17 | C18 | 1.389590 |
| C18 | H38 | 1.082197 |
| C18 | C20 | 1.388063 |
| C19 | C22 | 1.379396 |
| C20 | C24 | 1.397458 |
| C21 | C23 | 1.526026 |
| C21 | H40 | 1.094326 |
| C21 | C25 | 1.523502 |
| C21 | H39 | 1.094755 |
| C22 | C24 | 1.381785 |
| C22 | H43 | 1.081918 |
| C23 | H42 | 1.093506 |
| C23 | H41 | 1.094120 |
| C23 | C26 | 1.511528 |
| C25 | C27 | 1.521766 |
| C25 | H45 | 1.094990 |
| C25 | H44 | 1.094017 |
| C26 | H46 | 1.091885 |
| C26 | H47 | 1.092249 |
| C27 | H50 | 1.092261 |
| C27 | H49 | 1.092172 |
| C27 | H48 | 1.090205 |
| C28 | H51 | 1.092526 |
| C28 | H52 | 1.094046 |
| C28 | C29 | 1.516535 |
Solvation input
| CPCM Dielectric | -0.03680130Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.21722178 | Eh |
| Nuclear Repulsion | 3105.91130628 | Eh |
| Electronic Energy | -4911.12852806 | Eh |
| One Electron Energy | -8650.11795504 | Eh |
| Two Electron Energy | 3738.98942697 | Eh |
| Potential Energy | -3604.17362707 | Eh |
| Kinetic Energy | 1798.95640528 | Eh |
| Virial Ratio | 2.00348025 | |
| Dispersion correction | -0.030117275 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.94509 | 16.51158 | -1.43351 |
| y | -9.78924 | 9.27750 | -0.51174 |
| z | 30.16429 | -29.42995 | 0.73434 |
| μ [Debye] | 4.29563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21722178 | Eh |
| Final Single Point Energy | -1805.24733906 | |
| CPCM Dielectric | -0.0368013 | Eh |
| Nuclear Repulsion | 3105.91130628 | Eh |
| Dispersion correction | -0.030117275 | Eh |
Report data
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