GENERAL INFO
| Title: | flumiclorac-pentyl_CONF196_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363989 |
| 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 | 1.722488 |
| F2 | C19 | 1.335243 |
| O3 | C15 | 1.202149 |
| O4 | C16 | 1.202719 |
| O5 | C28 | 1.405239 |
| O5 | C20 | 1.344282 |
| O6 | C26 | 1.439214 |
| O6 | C29 | 1.312350 |
| O7 | C29 | 1.204810 |
| N8 | C16 | 1.392929 |
| N8 | C17 | 1.403193 |
| N8 | C15 | 1.393979 |
| C9 | H31 | 1.093952 |
| C9 | C10 | 1.528551 |
| C9 | H30 | 1.090583 |
| C9 | C11 | 1.529669 |
| C10 | H33 | 1.094245 |
| C10 | H32 | 1.090915 |
| C10 | C12 | 1.529506 |
| C11 | C13 | 1.483114 |
| C11 | H35 | 1.092756 |
| C11 | H34 | 1.095198 |
| C12 | H37 | 1.092373 |
| C12 | H36 | 1.094795 |
| C12 | C14 | 1.483344 |
| C13 | C15 | 1.483019 |
| C13 | C14 | 1.333701 |
| C14 | C16 | 1.483156 |
| C17 | C19 | 1.381916 |
| C17 | C18 | 1.389765 |
| C18 | H38 | 1.081928 |
| C18 | C20 | 1.387970 |
| C19 | C22 | 1.379127 |
| C20 | C24 | 1.397881 |
| C21 | C23 | 1.528938 |
| C21 | H40 | 1.094209 |
| C21 | C25 | 1.526217 |
| C21 | H39 | 1.093445 |
| C22 | C24 | 1.380960 |
| C22 | H43 | 1.082010 |
| C23 | H41 | 1.093285 |
| C23 | H42 | 1.093391 |
| C23 | C26 | 1.512379 |
| C25 | H44 | 1.093209 |
| C25 | H45 | 1.093890 |
| C25 | C27 | 1.522406 |
| C26 | H47 | 1.092866 |
| C26 | H46 | 1.092261 |
| C27 | H48 | 1.091612 |
| C27 | H50 | 1.091101 |
| C27 | H49 | 1.092549 |
| C28 | H51 | 1.092129 |
| C28 | C29 | 1.516507 |
| C28 | H52 | 1.093461 |
Solvation input
| CPCM Dielectric | -0.03643213Eh |
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 | -1805.21571412 | Eh |
| Nuclear Repulsion | 3118.32387009 | Eh |
| Electronic Energy | -4923.53958420 | Eh |
| One Electron Energy | -8674.87834118 | Eh |
| Two Electron Energy | 3751.33875698 | Eh |
| Potential Energy | -3604.17132608 | Eh |
| Kinetic Energy | 1798.95561196 | Eh |
| Virial Ratio | 2.00347985 | |
| Dispersion correction | -0.030911387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.73666 | 16.38161 | -1.35505 |
| y | -6.82067 | 6.45856 | -0.36210 |
| z | 34.85354 | -33.92729 | 0.92625 |
| μ [Debye] | 4.27235 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21571412 | Eh |
| Final Single Point Energy | -1805.2466255 | |
| CPCM Dielectric | -0.03643213 | Eh |
| Nuclear Repulsion | 3118.32387009 | Eh |
| Dispersion correction | -0.030911387 | Eh |
Report data
This HTML file
