GENERAL INFO
| Title: | flumiclorac-pentyl_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363868 |
| 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 | 1.721833 |
| F2 | C19 | 1.335012 |
| O3 | C15 | 1.202215 |
| O4 | C16 | 1.202478 |
| O5 | C28 | 1.403872 |
| O5 | C20 | 1.343904 |
| O6 | C26 | 1.443126 |
| O6 | C29 | 1.314301 |
| O7 | C29 | 1.205584 |
| N8 | C15 | 1.393419 |
| N8 | C16 | 1.392670 |
| N8 | C17 | 1.403422 |
| C9 | C10 | 1.527659 |
| C9 | H30 | 1.093972 |
| C9 | H31 | 1.090938 |
| C9 | C11 | 1.530575 |
| C10 | H32 | 1.093772 |
| C10 | C12 | 1.530270 |
| C10 | H33 | 1.090969 |
| C11 | H34 | 1.093091 |
| C11 | H35 | 1.095287 |
| C11 | C13 | 1.483610 |
| C12 | C14 | 1.483033 |
| C12 | H36 | 1.092759 |
| C12 | H37 | 1.095225 |
| C13 | C14 | 1.333804 |
| C13 | C15 | 1.484443 |
| C14 | C16 | 1.482993 |
| C17 | C18 | 1.389984 |
| C17 | C19 | 1.382364 |
| C18 | C20 | 1.387807 |
| C18 | H38 | 1.081798 |
| C19 | C22 | 1.379371 |
| C20 | C24 | 1.397947 |
| C21 | H40 | 1.095704 |
| C21 | C23 | 1.524492 |
| C21 | H39 | 1.094081 |
| C21 | C25 | 1.526452 |
| C22 | C24 | 1.381606 |
| C22 | H43 | 1.082011 |
| C23 | C26 | 1.514326 |
| C23 | H42 | 1.093987 |
| C23 | H41 | 1.093957 |
| C25 | C27 | 1.522090 |
| C25 | H45 | 1.095085 |
| C25 | H44 | 1.092347 |
| C26 | H46 | 1.089850 |
| C26 | H47 | 1.091099 |
| C27 | H50 | 1.092500 |
| C27 | H49 | 1.090984 |
| C27 | H48 | 1.091254 |
| C28 | H52 | 1.094753 |
| C28 | H51 | 1.093105 |
| C28 | C29 | 1.515302 |
Solvation input
| CPCM Dielectric | -0.03665836Eh |
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 | -1805.21586307 | Eh |
| Nuclear Repulsion | 3087.36465131 | Eh |
| Electronic Energy | -4892.58051439 | Eh |
| One Electron Energy | -8612.65035187 | Eh |
| Two Electron Energy | 3720.06983748 | Eh |
| Potential Energy | -3604.15840525 | Eh |
| Kinetic Energy | 1798.94254217 | Eh |
| Virial Ratio | 2.00348723 | |
| Dispersion correction | -0.029274630 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.78713 | 30.14211 | -1.64502 |
| y | -39.41282 | 38.32661 | -1.08621 |
| z | 19.22153 | -18.79981 | 0.42173 |
| μ [Debye] | 5.12397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21586307 | Eh |
| Final Single Point Energy | -1805.24513771 | |
| CPCM Dielectric | -0.03665836 | Eh |
| Nuclear Repulsion | 3087.36465131 | Eh |
| Dispersion correction | -0.029274630 | Eh |
Report data
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