GENERAL INFO
| Title: | flumiclorac-pentyl_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364042 |
| 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 | 1.722118 |
| F2 | C19 | 1.335638 |
| O3 | C15 | 1.202118 |
| O4 | C16 | 1.202800 |
| O5 | C28 | 1.402883 |
| O5 | C20 | 1.344804 |
| O6 | C26 | 1.441838 |
| O6 | C29 | 1.318648 |
| O7 | C29 | 1.202162 |
| N8 | C16 | 1.392580 |
| N8 | C15 | 1.393526 |
| N8 | C17 | 1.403371 |
| C9 | C11 | 1.529613 |
| C9 | H30 | 1.090855 |
| C9 | H31 | 1.094104 |
| C9 | C10 | 1.528253 |
| C10 | H33 | 1.093805 |
| C10 | C12 | 1.530060 |
| C10 | H32 | 1.090869 |
| C11 | C13 | 1.482726 |
| C11 | H35 | 1.092828 |
| C11 | H34 | 1.094929 |
| C12 | H36 | 1.094911 |
| C12 | H37 | 1.092569 |
| C12 | C14 | 1.483074 |
| C13 | C14 | 1.333678 |
| C13 | C15 | 1.482516 |
| C14 | C16 | 1.484260 |
| C17 | C18 | 1.388714 |
| C17 | C19 | 1.382162 |
| C18 | C20 | 1.387678 |
| C18 | H38 | 1.081117 |
| C19 | C22 | 1.379247 |
| C20 | C24 | 1.397979 |
| C21 | H39 | 1.094538 |
| C21 | H40 | 1.094009 |
| C21 | C23 | 1.525228 |
| C21 | C25 | 1.526485 |
| C22 | C24 | 1.382395 |
| C22 | H43 | 1.081880 |
| C23 | C26 | 1.514837 |
| C23 | H41 | 1.093187 |
| C23 | H42 | 1.094918 |
| C25 | H45 | 1.093950 |
| C25 | H44 | 1.094475 |
| C25 | C27 | 1.522394 |
| C26 | H47 | 1.089928 |
| C26 | H46 | 1.090244 |
| C27 | H49 | 1.091183 |
| C27 | H50 | 1.091290 |
| C27 | H48 | 1.092748 |
| C28 | H52 | 1.095162 |
| C28 | H51 | 1.092336 |
| C28 | C29 | 1.516590 |
Solvation input
| CPCM Dielectric | -0.04005161Eh |
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 | -1805.21513165 | Eh |
| Nuclear Repulsion | 3107.37465328 | Eh |
| Electronic Energy | -4912.58978493 | Eh |
| One Electron Energy | -8652.82371233 | Eh |
| Two Electron Energy | 3740.23392739 | Eh |
| Potential Energy | -3604.16065467 | Eh |
| Kinetic Energy | 1798.94552301 | Eh |
| Virial Ratio | 2.00348516 | |
| Dispersion correction | -0.031210611 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.04063 | 28.62359 | -1.41704 |
| y | -35.81481 | 34.51460 | -1.30021 |
| z | -41.09447 | 38.20365 | -2.89082 |
| μ [Debye] | 8.82535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21513165 | Eh |
| Final Single Point Energy | -1805.24634226 | |
| CPCM Dielectric | -0.04005161 | Eh |
| Nuclear Repulsion | 3107.37465328 | Eh |
| Dispersion correction | -0.031210611 | Eh |
Report data
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