GENERAL INFO
| Title: | flumiclorac-pentyl_CONF243_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363966 |
| 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 | 1.721711 |
| F2 | C19 | 1.335514 |
| O3 | C15 | 1.201728 |
| O4 | C16 | 1.202696 |
| O5 | C28 | 1.403230 |
| O5 | C20 | 1.345328 |
| O6 | C29 | 1.317574 |
| O6 | C26 | 1.440328 |
| O7 | C29 | 1.202857 |
| N8 | C16 | 1.394114 |
| N8 | C15 | 1.395043 |
| N8 | C17 | 1.402399 |
| C9 | C11 | 1.529767 |
| C9 | H31 | 1.093830 |
| C9 | H30 | 1.091014 |
| C9 | C10 | 1.528070 |
| C10 | H33 | 1.094203 |
| C10 | C12 | 1.529965 |
| C10 | H32 | 1.090928 |
| C11 | C13 | 1.482659 |
| C11 | H34 | 1.094937 |
| C11 | H35 | 1.092645 |
| C12 | H37 | 1.092620 |
| C12 | H36 | 1.094561 |
| C12 | C14 | 1.482892 |
| C13 | C14 | 1.333735 |
| C13 | C15 | 1.482420 |
| C14 | C16 | 1.483021 |
| C17 | C18 | 1.389897 |
| C17 | C19 | 1.382521 |
| C18 | H38 | 1.081209 |
| C18 | C20 | 1.387481 |
| C19 | C22 | 1.379599 |
| C20 | C24 | 1.397748 |
| C21 | C23 | 1.527737 |
| C21 | H39 | 1.094219 |
| C21 | H40 | 1.094490 |
| C21 | C25 | 1.526695 |
| C22 | H43 | 1.082002 |
| C22 | C24 | 1.382170 |
| C23 | H42 | 1.093498 |
| C23 | C26 | 1.514575 |
| C23 | H41 | 1.093332 |
| C25 | C27 | 1.521468 |
| C25 | H44 | 1.093139 |
| C25 | H45 | 1.093483 |
| C26 | H47 | 1.089687 |
| C26 | H46 | 1.090934 |
| C27 | H50 | 1.091073 |
| C27 | H49 | 1.092473 |
| C27 | H48 | 1.091380 |
| C28 | H51 | 1.094647 |
| C28 | H52 | 1.092774 |
| C28 | C29 | 1.516269 |
Solvation input
| CPCM Dielectric | -0.03943340Eh |
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 | -1805.21439423 | Eh |
| Nuclear Repulsion | 3121.63904832 | Eh |
| Electronic Energy | -4926.85344254 | Eh |
| One Electron Energy | -8681.12176765 | Eh |
| Two Electron Energy | 3754.26832511 | Eh |
| Potential Energy | -3604.15976811 | Eh |
| Kinetic Energy | 1798.94537388 | Eh |
| Virial Ratio | 2.00348483 | |
| Dispersion correction | -0.031751310 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.12193 | 29.04869 | -2.07324 |
| y | -48.48606 | 45.59531 | -2.89075 |
| z | -18.83144 | 19.08099 | 0.24954 |
| μ [Debye] | 9.06429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21439423 | Eh |
| Final Single Point Energy | -1805.24614554 | |
| CPCM Dielectric | -0.0394334 | Eh |
| Nuclear Repulsion | 3121.63904832 | Eh |
| Dispersion correction | -0.031751310 | Eh |
Report data
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