GENERAL INFO
| Title: | flumiclorac-pentyl_CONF434_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363904 |
| 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 | 1.721724 |
| F2 | C19 | 1.335319 |
| O3 | C15 | 1.202283 |
| O4 | C16 | 1.202811 |
| O5 | C28 | 1.405470 |
| O5 | C20 | 1.344364 |
| O6 | C29 | 1.313293 |
| O6 | C26 | 1.439880 |
| O7 | C29 | 1.205193 |
| N8 | C16 | 1.393330 |
| N8 | C15 | 1.391763 |
| N8 | C17 | 1.403239 |
| C9 | C11 | 1.529983 |
| C9 | H31 | 1.090902 |
| C9 | H30 | 1.093748 |
| C9 | C10 | 1.528173 |
| C10 | C12 | 1.530160 |
| C10 | H33 | 1.090882 |
| C10 | H32 | 1.093826 |
| C11 | H34 | 1.092690 |
| C11 | C13 | 1.483150 |
| C11 | H35 | 1.094919 |
| C12 | C14 | 1.483316 |
| C12 | H37 | 1.094858 |
| C12 | H36 | 1.092645 |
| C13 | C14 | 1.333810 |
| C13 | C15 | 1.483680 |
| C14 | C16 | 1.483864 |
| C17 | C19 | 1.382291 |
| C17 | C18 | 1.388763 |
| C18 | H38 | 1.082338 |
| C18 | C20 | 1.388017 |
| C19 | C22 | 1.379168 |
| C20 | C24 | 1.397587 |
| C21 | C25 | 1.526082 |
| C21 | H39 | 1.095516 |
| C21 | C23 | 1.524496 |
| C21 | H40 | 1.094160 |
| C22 | H43 | 1.081902 |
| C22 | C24 | 1.382179 |
| C23 | H41 | 1.093083 |
| C23 | C26 | 1.511289 |
| C23 | H42 | 1.094165 |
| C25 | C27 | 1.522094 |
| C25 | H45 | 1.093316 |
| C25 | H44 | 1.094601 |
| C26 | H46 | 1.092256 |
| C26 | H47 | 1.092786 |
| C27 | H50 | 1.091181 |
| C27 | H49 | 1.092431 |
| C27 | H48 | 1.091230 |
| C28 | C29 | 1.516760 |
| C28 | H51 | 1.092181 |
| C28 | H52 | 1.094234 |
Solvation input
| CPCM Dielectric | -0.03608715Eh |
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 | -1805.21663585 | Eh |
| Nuclear Repulsion | 3014.28758030 | Eh |
| Electronic Energy | -4819.50421614 | Eh |
| One Electron Energy | -8466.85677695 | Eh |
| Two Electron Energy | 3647.35256081 | Eh |
| Potential Energy | -3604.17080194 | Eh |
| Kinetic Energy | 1798.95416609 | Eh |
| Virial Ratio | 2.00348117 | |
| Dispersion correction | -0.026385856 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.39949 | 11.83300 | -1.56649 |
| y | 1.24349 | -1.05381 | 0.18968 |
| z | -44.45607 | 43.47488 | -0.98119 |
| μ [Debye] | 4.72296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21663585 | Eh |
| Final Single Point Energy | -1805.2430217 | |
| CPCM Dielectric | -0.03608715 | Eh |
| Nuclear Repulsion | 3014.2875803 | Eh |
| Dispersion correction | -0.026385856 | Eh |
Report data
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