GENERAL INFO
| Title: | flumiclorac-pentyl_CONF260_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363959 |
| 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 | 1.720978 |
| F2 | C19 | 1.335414 |
| O3 | C15 | 1.202033 |
| O4 | C16 | 1.202778 |
| O5 | C28 | 1.405677 |
| O5 | C20 | 1.344966 |
| O6 | C26 | 1.440327 |
| O6 | C29 | 1.313265 |
| O7 | C29 | 1.205045 |
| N8 | C17 | 1.403130 |
| N8 | C15 | 1.392692 |
| N8 | C16 | 1.392462 |
| C9 | H30 | 1.093809 |
| C9 | C11 | 1.529812 |
| C9 | C10 | 1.528214 |
| C9 | H31 | 1.090782 |
| C10 | H33 | 1.090840 |
| C10 | H32 | 1.093713 |
| C10 | C12 | 1.529911 |
| C11 | H34 | 1.092673 |
| C11 | H35 | 1.094895 |
| C11 | C13 | 1.483431 |
| C12 | H37 | 1.094984 |
| C12 | H36 | 1.092646 |
| C12 | C14 | 1.483551 |
| C13 | C15 | 1.484021 |
| C13 | C14 | 1.333674 |
| C14 | C16 | 1.483526 |
| C17 | C18 | 1.388260 |
| C17 | C19 | 1.381864 |
| C18 | H38 | 1.081959 |
| C18 | C20 | 1.387474 |
| C19 | C22 | 1.379186 |
| C20 | C24 | 1.397477 |
| C21 | H40 | 1.095153 |
| C21 | C23 | 1.523643 |
| C21 | C25 | 1.523419 |
| C21 | H39 | 1.095020 |
| C22 | C24 | 1.382647 |
| C22 | H43 | 1.082006 |
| C23 | H42 | 1.094123 |
| C23 | C26 | 1.511278 |
| C23 | H41 | 1.093968 |
| C25 | H45 | 1.094304 |
| C25 | H44 | 1.094314 |
| C25 | C27 | 1.520586 |
| C26 | H47 | 1.092143 |
| C26 | H46 | 1.092865 |
| C27 | H48 | 1.091897 |
| C27 | H50 | 1.092024 |
| C27 | H49 | 1.091144 |
| C28 | C29 | 1.517533 |
| C28 | H52 | 1.092129 |
| C28 | H51 | 1.094177 |
Solvation input
| CPCM Dielectric | -0.03587549Eh |
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 | -1805.21766828 | Eh |
| Nuclear Repulsion | 3007.60250991 | Eh |
| Electronic Energy | -4812.82017820 | Eh |
| One Electron Energy | -8453.50582669 | Eh |
| Two Electron Energy | 3640.68564849 | Eh |
| Potential Energy | -3604.18070294 | Eh |
| Kinetic Energy | 1798.96303466 | Eh |
| Virial Ratio | 2.00347680 | |
| Dispersion correction | -0.026111948 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.08683 | 13.63345 | -1.45337 |
| y | -31.60933 | 30.78187 | -0.82746 |
| z | -34.91961 | 34.30389 | -0.61572 |
| μ [Debye] | 4.52989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21766828 | Eh |
| Final Single Point Energy | -1805.24378023 | |
| CPCM Dielectric | -0.03587549 | Eh |
| Nuclear Repulsion | 3007.60250991 | Eh |
| Dispersion correction | -0.026111948 | Eh |
Report data
This HTML file
