GENERAL INFO
| Title: | flumiclorac-pentyl_CONF265_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363956 |
| 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 | 1.721586 |
| F2 | C19 | 1.335175 |
| O3 | C15 | 1.202069 |
| O4 | C16 | 1.202466 |
| O5 | C28 | 1.403728 |
| O5 | C20 | 1.345311 |
| O6 | C29 | 1.317899 |
| O6 | C26 | 1.441151 |
| O7 | C29 | 1.202908 |
| N8 | C16 | 1.393454 |
| N8 | C15 | 1.394048 |
| N8 | C17 | 1.402872 |
| C9 | H31 | 1.093828 |
| C9 | C11 | 1.530076 |
| C9 | H30 | 1.090917 |
| C9 | C10 | 1.528281 |
| C10 | C12 | 1.529728 |
| C10 | H32 | 1.090870 |
| C10 | H33 | 1.094228 |
| C11 | C13 | 1.482881 |
| C11 | H35 | 1.092711 |
| C11 | H34 | 1.095206 |
| C12 | H37 | 1.092714 |
| C12 | H36 | 1.094984 |
| C12 | C14 | 1.483026 |
| C13 | C15 | 1.483925 |
| C13 | C14 | 1.333627 |
| C14 | C16 | 1.482377 |
| C17 | C19 | 1.381848 |
| C17 | C18 | 1.389016 |
| C18 | H38 | 1.081023 |
| C18 | C20 | 1.387035 |
| C19 | C22 | 1.379813 |
| C20 | C24 | 1.397878 |
| C21 | C25 | 1.526154 |
| C21 | H40 | 1.094643 |
| C21 | C23 | 1.527359 |
| C21 | H39 | 1.094180 |
| C22 | H43 | 1.082001 |
| C22 | C24 | 1.382363 |
| C23 | H42 | 1.093457 |
| C23 | C26 | 1.514743 |
| C23 | H41 | 1.093492 |
| C25 | H45 | 1.093106 |
| C25 | H44 | 1.092797 |
| C25 | C27 | 1.521211 |
| C26 | H47 | 1.089609 |
| C26 | H46 | 1.090726 |
| C27 | H48 | 1.091000 |
| C27 | H50 | 1.092363 |
| C27 | H49 | 1.091454 |
| C28 | H51 | 1.094610 |
| C28 | H52 | 1.092688 |
| C28 | C29 | 1.517275 |
Solvation input
| CPCM Dielectric | -0.03980469Eh |
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 | -1805.21460761 | Eh |
| Nuclear Repulsion | 3125.59447936 | Eh |
| Electronic Energy | -4930.80908697 | Eh |
| One Electron Energy | -8689.11054930 | Eh |
| Two Electron Energy | 3758.30146233 | Eh |
| Potential Energy | -3604.16017200 | Eh |
| Kinetic Energy | 1798.94556439 | Eh |
| Virial Ratio | 2.00348484 | |
| Dispersion correction | -0.031725294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.18052 | 29.09794 | -2.08258 |
| y | -47.77096 | 44.87140 | -2.89956 |
| z | -19.56263 | 19.84488 | 0.28225 |
| μ [Debye] | 9.10243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21460761 | Eh |
| Final Single Point Energy | -1805.2463329 | |
| CPCM Dielectric | -0.03980469 | Eh |
| Nuclear Repulsion | 3125.59447936 | Eh |
| Dispersion correction | -0.031725294 | Eh |
Report data
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