GENERAL INFO
| Title: | flumiclorac-pentyl_CONF200_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363986 |
| 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 | 1.721740 |
| F2 | C19 | 1.335244 |
| O3 | C15 | 1.202972 |
| O4 | C16 | 1.201916 |
| O5 | C28 | 1.405963 |
| O5 | C20 | 1.344975 |
| O6 | C29 | 1.312760 |
| O6 | C26 | 1.439543 |
| O7 | C29 | 1.204965 |
| N8 | C16 | 1.393879 |
| N8 | C17 | 1.403708 |
| N8 | C15 | 1.393351 |
| C9 | C10 | 1.528001 |
| C9 | C11 | 1.529592 |
| C9 | H30 | 1.093727 |
| C9 | H31 | 1.090889 |
| C10 | H32 | 1.093854 |
| C10 | H33 | 1.090849 |
| C10 | C12 | 1.530277 |
| C11 | C13 | 1.483119 |
| C11 | H34 | 1.092700 |
| C11 | H35 | 1.094859 |
| C12 | H36 | 1.092551 |
| C12 | H37 | 1.094918 |
| C12 | C14 | 1.483304 |
| C13 | C15 | 1.481542 |
| C13 | C14 | 1.333631 |
| C14 | C16 | 1.484961 |
| C17 | C19 | 1.383501 |
| C17 | C18 | 1.389071 |
| C18 | C20 | 1.387646 |
| C18 | H38 | 1.082169 |
| C19 | C22 | 1.378772 |
| C20 | C24 | 1.396667 |
| C21 | C23 | 1.523328 |
| C21 | H40 | 1.095041 |
| C21 | C25 | 1.523465 |
| C21 | H39 | 1.095202 |
| C22 | C24 | 1.382243 |
| C22 | H43 | 1.081953 |
| C23 | C26 | 1.513206 |
| C23 | H42 | 1.093798 |
| C23 | H41 | 1.093801 |
| C25 | C27 | 1.520517 |
| C25 | H44 | 1.094370 |
| C25 | H45 | 1.094223 |
| C26 | H46 | 1.091415 |
| C26 | H47 | 1.092311 |
| C27 | H48 | 1.091854 |
| C27 | H49 | 1.092027 |
| C27 | H50 | 1.091127 |
| C28 | C29 | 1.517695 |
| C28 | H52 | 1.091833 |
| C28 | H51 | 1.094782 |
Solvation input
| CPCM Dielectric | -0.03537438Eh |
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 | -1805.21588484 | Eh |
| Nuclear Repulsion | 3079.28021242 | Eh |
| Electronic Energy | -4884.49609726 | Eh |
| One Electron Energy | -8596.80463077 | Eh |
| Two Electron Energy | 3712.30853351 | Eh |
| Potential Energy | -3604.17408252 | Eh |
| Kinetic Energy | 1798.95819768 | Eh |
| Virial Ratio | 2.00347851 | |
| Dispersion correction | -0.028452423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.71558 | 22.95728 | -1.75830 |
| y | -29.15047 | 28.38434 | -0.76614 |
| z | -30.45817 | 29.89345 | -0.56472 |
| μ [Debye] | 5.08199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21588484 | Eh |
| Final Single Point Energy | -1805.24433726 | |
| CPCM Dielectric | -0.03537438 | Eh |
| Nuclear Repulsion | 3079.28021242 | Eh |
| Dispersion correction | -0.028452423 | Eh |
Report data
This HTML file
