GENERAL INFO
| Title: | flumiclorac-pentyl_CONF442_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/288976 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721970 |
| F2 | C19 | 1.335438 |
| O3 | C15 | 1.202267 |
| O4 | C16 | 1.203093 |
| O5 | C28 | 1.405718 |
| O5 | C20 | 1.344354 |
| O6 | C26 | 1.439677 |
| O6 | C29 | 1.312118 |
| O7 | C29 | 1.205228 |
| N8 | C17 | 1.402932 |
| N8 | C16 | 1.392808 |
| N8 | C15 | 1.392550 |
| C9 | C11 | 1.529904 |
| C9 | C10 | 1.527949 |
| C9 | H31 | 1.093870 |
| C9 | H30 | 1.090947 |
| C10 | C12 | 1.530142 |
| C10 | H33 | 1.093851 |
| C10 | H32 | 1.090929 |
| C11 | C13 | 1.482689 |
| C11 | H34 | 1.094944 |
| C11 | H35 | 1.092740 |
| C12 | C14 | 1.482796 |
| C12 | H36 | 1.094849 |
| C12 | H37 | 1.092850 |
| C13 | C15 | 1.483545 |
| C13 | C14 | 1.333719 |
| C14 | C16 | 1.482875 |
| C17 | C18 | 1.388081 |
| C17 | C19 | 1.383142 |
| C18 | C20 | 1.388284 |
| C18 | H38 | 1.082137 |
| C19 | C22 | 1.378454 |
| C20 | C24 | 1.396883 |
| C21 | C25 | 1.527206 |
| C21 | C23 | 1.526576 |
| C21 | H39 | 1.094295 |
| C21 | H40 | 1.093861 |
| C22 | C24 | 1.382806 |
| C22 | H43 | 1.081990 |
| C23 | C26 | 1.513623 |
| C23 | H41 | 1.093251 |
| C23 | H42 | 1.093188 |
| C25 | C27 | 1.521116 |
| C25 | H45 | 1.094313 |
| C25 | H44 | 1.093414 |
| C26 | H47 | 1.092583 |
| C26 | H46 | 1.092054 |
| C27 | H49 | 1.092284 |
| C27 | H48 | 1.091691 |
| C27 | H50 | 1.091107 |
| C28 | C29 | 1.516800 |
| C28 | H52 | 1.094890 |
| C28 | H51 | 1.091990 |
Solvation input
| CPCM Dielectric | -0.03570421Eh |
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 | -1805.21444875 | Eh |
| Nuclear Repulsion | 3059.53569012 | Eh |
| Electronic Energy | -4864.75013887 | Eh |
| One Electron Energy | -8557.32125084 | Eh |
| Two Electron Energy | 3692.57111197 | Eh |
| Potential Energy | -3604.17699824 | Eh |
| Kinetic Energy | 1798.96254949 | Eh |
| Virial Ratio | 2.00347528 | |
| Dispersion correction | -0.028350505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.10500 | 16.30173 | -1.80327 |
| y | -0.17344 | 0.21293 | 0.03948 |
| z | -45.00874 | 44.04705 | -0.96169 |
| μ [Debye] | 5.19560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21444875 | Eh |
| CPCM Dielectric | -0.03570421 | Eh |
| Nuclear Repulsion | 3059.53569012 | Eh |
| Dispersion correction | -0.028350505 | Eh |
Report data
This HTML file
