GENERAL INFO
| Title: | flumiclorac-pentyl_CONF429_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363907 |
| 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 | 1.721437 |
| F2 | C19 | 1.335384 |
| O3 | C15 | 1.202253 |
| O4 | C16 | 1.202729 |
| O5 | C20 | 1.344571 |
| O5 | C28 | 1.405386 |
| O6 | C29 | 1.312770 |
| O6 | C26 | 1.439596 |
| O7 | C29 | 1.205016 |
| N8 | C16 | 1.392702 |
| N8 | C17 | 1.403130 |
| N8 | C15 | 1.392176 |
| C9 | H30 | 1.093926 |
| C9 | H31 | 1.090915 |
| C9 | C10 | 1.528010 |
| C9 | C11 | 1.530003 |
| C10 | C12 | 1.530063 |
| C10 | H33 | 1.090872 |
| C10 | H32 | 1.093795 |
| C11 | C13 | 1.483033 |
| C11 | H34 | 1.092720 |
| C11 | H35 | 1.094859 |
| C12 | H37 | 1.094844 |
| C12 | H36 | 1.092751 |
| C12 | C14 | 1.483290 |
| C13 | C15 | 1.483733 |
| C13 | C14 | 1.333727 |
| C14 | C16 | 1.483432 |
| C17 | C19 | 1.382083 |
| C17 | C18 | 1.388412 |
| C18 | H38 | 1.082070 |
| C18 | C20 | 1.387528 |
| C19 | C22 | 1.379100 |
| C20 | C24 | 1.397209 |
| C21 | H39 | 1.094661 |
| C21 | C23 | 1.525042 |
| C21 | C25 | 1.525488 |
| C21 | H40 | 1.095073 |
| C22 | H43 | 1.081885 |
| C22 | C24 | 1.382635 |
| C23 | H41 | 1.094583 |
| C23 | C26 | 1.511348 |
| C23 | H42 | 1.093298 |
| C25 | H45 | 1.094367 |
| C25 | C27 | 1.521856 |
| C25 | H44 | 1.093299 |
| C26 | H47 | 1.092864 |
| C26 | H46 | 1.092116 |
| C27 | H50 | 1.090922 |
| C27 | H49 | 1.091175 |
| C27 | H48 | 1.092170 |
| C28 | C29 | 1.516883 |
| C28 | H51 | 1.092018 |
| C28 | H52 | 1.094231 |
Solvation input
| CPCM Dielectric | -0.03611524Eh |
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 | -1805.21652245 | Eh |
| Nuclear Repulsion | 3034.81893071 | Eh |
| Electronic Energy | -4840.03545316 | Eh |
| One Electron Energy | -8507.93455136 | Eh |
| Two Electron Energy | 3667.89909820 | Eh |
| Potential Energy | -3604.18058523 | Eh |
| Kinetic Energy | 1798.96406278 | Eh |
| Virial Ratio | 2.00347559 | |
| Dispersion correction | -0.026756058 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.95495 | 14.42293 | -1.53202 |
| y | 24.66081 | -23.86082 | 0.79999 |
| z | -33.12905 | 32.49444 | -0.63461 |
| μ [Debye] | 4.67982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21652245 | Eh |
| Final Single Point Energy | -1805.24327851 | |
| CPCM Dielectric | -0.03611524 | Eh |
| Nuclear Repulsion | 3034.81893071 | Eh |
| Dispersion correction | -0.026756058 | Eh |
Report data
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