GENERAL INFO
| Title: | flumiclorac-pentyl_CONF371_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363922 |
| 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 | 1.721335 |
| F2 | C19 | 1.335591 |
| O3 | C15 | 1.201971 |
| O4 | C16 | 1.202913 |
| O5 | C28 | 1.402899 |
| O5 | C20 | 1.345367 |
| O6 | C26 | 1.440199 |
| O6 | C29 | 1.320468 |
| O7 | C29 | 1.202257 |
| N8 | C16 | 1.393242 |
| N8 | C15 | 1.393738 |
| N8 | C17 | 1.404266 |
| C9 | C11 | 1.530767 |
| C9 | H31 | 1.091043 |
| C9 | H30 | 1.093769 |
| C9 | C10 | 1.528912 |
| C10 | H32 | 1.093623 |
| C10 | C12 | 1.529527 |
| C10 | H33 | 1.090881 |
| C11 | H34 | 1.092569 |
| C11 | C13 | 1.483434 |
| C11 | H35 | 1.094962 |
| C12 | H36 | 1.092811 |
| C12 | H37 | 1.095624 |
| C12 | C14 | 1.482613 |
| C13 | C14 | 1.333326 |
| C13 | C15 | 1.485505 |
| C14 | C16 | 1.481456 |
| C17 | C19 | 1.382802 |
| C17 | C18 | 1.390195 |
| C18 | C20 | 1.387630 |
| C18 | H38 | 1.082061 |
| C19 | C22 | 1.379006 |
| C20 | C24 | 1.397843 |
| C21 | C25 | 1.526467 |
| C21 | C23 | 1.523898 |
| C21 | H40 | 1.095150 |
| C21 | H39 | 1.094265 |
| C22 | H43 | 1.081948 |
| C22 | C24 | 1.381726 |
| C23 | C26 | 1.515190 |
| C23 | H42 | 1.092907 |
| C23 | H41 | 1.092885 |
| C25 | H44 | 1.093114 |
| C25 | C27 | 1.522285 |
| C25 | H45 | 1.094720 |
| C26 | H46 | 1.091568 |
| C26 | H47 | 1.089715 |
| C27 | H49 | 1.091086 |
| C27 | H50 | 1.092449 |
| C27 | H48 | 1.091046 |
| C28 | H52 | 1.095396 |
| C28 | H51 | 1.092101 |
| C28 | C29 | 1.515515 |
Solvation input
| CPCM Dielectric | -0.03973788Eh |
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 | -1805.21631163 | Eh |
| Nuclear Repulsion | 3042.96638396 | Eh |
| Electronic Energy | -4848.18269559 | Eh |
| One Electron Energy | -8524.65342783 | Eh |
| Two Electron Energy | 3676.47073224 | Eh |
| Potential Energy | -3604.16084570 | Eh |
| Kinetic Energy | 1798.94453407 | Eh |
| Virial Ratio | 2.00348637 | |
| Dispersion correction | -0.028109226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.83447 | 27.36862 | -1.46585 |
| y | -45.19307 | 43.81687 | -1.37620 |
| z | -38.77496 | 35.93444 | -2.84052 |
| μ [Debye] | 8.84575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21631163 | Eh |
| Final Single Point Energy | -1805.24442085 | |
| CPCM Dielectric | -0.03973788 | Eh |
| Nuclear Repulsion | 3042.96638396 | Eh |
| Dispersion correction | -0.028109226 | Eh |
Report data
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