GENERAL INFO
| Title: | flumiclorac-pentyl_CONF603_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363877 |
| 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 | 1.722183 |
| F2 | C19 | 1.335544 |
| O3 | C15 | 1.202600 |
| O4 | C16 | 1.202318 |
| O5 | C20 | 1.344404 |
| O5 | C28 | 1.405011 |
| O6 | C26 | 1.439715 |
| O6 | C29 | 1.311799 |
| O7 | C29 | 1.205440 |
| N8 | C17 | 1.402906 |
| N8 | C15 | 1.392626 |
| N8 | C16 | 1.393185 |
| C9 | C10 | 1.528448 |
| C9 | H30 | 1.091031 |
| C9 | C11 | 1.530232 |
| C9 | H31 | 1.093886 |
| C10 | H33 | 1.093995 |
| C10 | H32 | 1.090922 |
| C10 | C12 | 1.529778 |
| C11 | C13 | 1.482862 |
| C11 | H35 | 1.092836 |
| C11 | H34 | 1.095254 |
| C12 | C14 | 1.482897 |
| C12 | H36 | 1.095085 |
| C12 | H37 | 1.092713 |
| C13 | C15 | 1.483629 |
| C13 | C14 | 1.333600 |
| C14 | C16 | 1.483015 |
| C17 | C18 | 1.389162 |
| C17 | C19 | 1.382144 |
| C18 | H38 | 1.082019 |
| C18 | C20 | 1.387938 |
| C19 | C22 | 1.379320 |
| C20 | C24 | 1.397786 |
| C21 | H40 | 1.095988 |
| C21 | C23 | 1.524062 |
| C21 | H39 | 1.094363 |
| C21 | C25 | 1.523342 |
| C22 | H43 | 1.082034 |
| C22 | C24 | 1.382304 |
| C23 | H42 | 1.094195 |
| C23 | C26 | 1.510797 |
| C23 | H41 | 1.094558 |
| C25 | C27 | 1.521008 |
| C25 | H45 | 1.094695 |
| C25 | H44 | 1.094645 |
| C26 | H46 | 1.092574 |
| C26 | H47 | 1.092331 |
| C27 | H49 | 1.092366 |
| C27 | H48 | 1.091129 |
| C27 | H50 | 1.092208 |
| C28 | C29 | 1.516587 |
| C28 | H51 | 1.092451 |
| C28 | H52 | 1.094121 |
Solvation input
| CPCM Dielectric | -0.03674079Eh |
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 | -1805.21790452 | Eh |
| Nuclear Repulsion | 2994.61718972 | Eh |
| Electronic Energy | -4799.83509424 | Eh |
| One Electron Energy | -8427.33031710 | Eh |
| Two Electron Energy | 3627.49522286 | Eh |
| Potential Energy | -3604.17065635 | Eh |
| Kinetic Energy | 1798.95275183 | Eh |
| Virial Ratio | 2.00348267 | |
| Dispersion correction | -0.025814258 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.08398 | -8.33527 | -1.25129 |
| y | -20.98033 | 20.34235 | -0.63798 |
| z | 28.08226 | -27.10295 | 0.97932 |
| μ [Debye] | 4.35220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21790452 | Eh |
| Final Single Point Energy | -1805.24371878 | |
| CPCM Dielectric | -0.03674079 | Eh |
| Nuclear Repulsion | 2994.61718972 | Eh |
| Dispersion correction | -0.025814258 | Eh |
Report data
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