GENERAL INFO
| Title: | flumiclorac-pentyl_CONF332_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/289046 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.722079 |
| F2 | C19 | 1.335295 |
| O3 | C15 | 1.202415 |
| O4 | C16 | 1.202793 |
| O5 | C28 | 1.405486 |
| O5 | C20 | 1.344105 |
| O6 | C26 | 1.440145 |
| O6 | C29 | 1.311834 |
| O7 | C29 | 1.205298 |
| N8 | C17 | 1.403355 |
| N8 | C16 | 1.393095 |
| N8 | C15 | 1.392563 |
| C9 | C11 | 1.529987 |
| C9 | C10 | 1.528043 |
| C9 | H31 | 1.093809 |
| C9 | H30 | 1.091021 |
| C10 | C12 | 1.530422 |
| C10 | H33 | 1.094017 |
| C10 | H32 | 1.091194 |
| C11 | C13 | 1.483322 |
| C11 | H34 | 1.094950 |
| C11 | H35 | 1.092616 |
| C12 | C14 | 1.483767 |
| C12 | H36 | 1.095186 |
| C12 | H37 | 1.092858 |
| C13 | C15 | 1.483721 |
| C13 | C14 | 1.334007 |
| C14 | C16 | 1.483920 |
| C17 | C18 | 1.388739 |
| C17 | C19 | 1.382317 |
| C18 | C20 | 1.387537 |
| C18 | H38 | 1.081767 |
| C19 | C22 | 1.379443 |
| C20 | C24 | 1.397210 |
| C21 | C25 | 1.525918 |
| C21 | C23 | 1.524598 |
| C21 | H40 | 1.095872 |
| C21 | H39 | 1.093553 |
| C22 | C24 | 1.382461 |
| C22 | H43 | 1.081878 |
| C23 | C26 | 1.510538 |
| C23 | H41 | 1.094766 |
| C23 | H42 | 1.093122 |
| C25 | C27 | 1.521877 |
| C25 | H45 | 1.094453 |
| C25 | H44 | 1.093364 |
| C26 | H46 | 1.092811 |
| C26 | H47 | 1.092308 |
| C27 | H50 | 1.092255 |
| C27 | H48 | 1.091051 |
| C27 | H49 | 1.090941 |
| C28 | C29 | 1.517218 |
| C28 | H52 | 1.094569 |
| C28 | H51 | 1.092293 |
Solvation input
| CPCM Dielectric | -0.03620425Eh |
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 | -1805.21689026 | Eh |
| Nuclear Repulsion | 3031.90341715 | Eh |
| Electronic Energy | -4837.12030740 | Eh |
| One Electron Energy | -8502.12052261 | Eh |
| Two Electron Energy | 3665.00021521 | Eh |
| Potential Energy | -3604.16779227 | Eh |
| Kinetic Energy | 1798.95090202 | Eh |
| Virial Ratio | 2.00348313 | |
| Dispersion correction | -0.027072608 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.23899 | 7.70947 | -1.52952 |
| y | 25.68793 | -24.91036 | 0.77757 |
| z | -28.70224 | 28.26358 | -0.43866 |
| μ [Debye] | 4.50155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21689026 | Eh |
| CPCM Dielectric | -0.03620425 | Eh |
| Nuclear Repulsion | 3031.90341715 | Eh |
| Dispersion correction | -0.027072608 | Eh |
Report data
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