GENERAL INFO
| Title: | flumiclorac-pentyl_CONF230_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363973 |
| 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 | 1.721470 |
| F2 | C19 | 1.335194 |
| O3 | C15 | 1.201614 |
| O4 | C16 | 1.202615 |
| O5 | C20 | 1.344372 |
| O5 | C28 | 1.404281 |
| O6 | C26 | 1.441015 |
| O6 | C29 | 1.314689 |
| O7 | C29 | 1.204819 |
| N8 | C15 | 1.392975 |
| N8 | C17 | 1.402655 |
| N8 | C16 | 1.393867 |
| C9 | H30 | 1.090861 |
| C9 | H31 | 1.093749 |
| C9 | C10 | 1.528054 |
| C9 | C11 | 1.529561 |
| C10 | C12 | 1.529857 |
| C10 | H33 | 1.093769 |
| C10 | H32 | 1.090836 |
| C11 | C13 | 1.483076 |
| C11 | H34 | 1.094546 |
| C11 | H35 | 1.092301 |
| C12 | H36 | 1.094724 |
| C12 | C14 | 1.483211 |
| C12 | H37 | 1.092468 |
| C13 | C15 | 1.483587 |
| C13 | C14 | 1.333457 |
| C14 | C16 | 1.483168 |
| C17 | C18 | 1.388656 |
| C17 | C19 | 1.382804 |
| C18 | H38 | 1.081647 |
| C18 | C20 | 1.387449 |
| C19 | C22 | 1.378780 |
| C20 | C24 | 1.396976 |
| C21 | H39 | 1.095304 |
| C21 | C23 | 1.523679 |
| C21 | C25 | 1.523866 |
| C21 | H40 | 1.094122 |
| C22 | C24 | 1.382226 |
| C22 | H43 | 1.081880 |
| C23 | H42 | 1.093146 |
| C23 | H41 | 1.094696 |
| C23 | C26 | 1.513888 |
| C25 | H44 | 1.094291 |
| C25 | H45 | 1.094076 |
| C25 | C27 | 1.520782 |
| C26 | H47 | 1.089975 |
| C26 | H46 | 1.091052 |
| C27 | H49 | 1.090525 |
| C27 | H48 | 1.091409 |
| C27 | H50 | 1.091675 |
| C28 | H51 | 1.091919 |
| C28 | C29 | 1.516613 |
| C28 | H52 | 1.094859 |
Solvation input
| CPCM Dielectric | -0.03565158Eh |
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 | -1805.21654373 | Eh |
| Nuclear Repulsion | 2991.02575439 | Eh |
| Electronic Energy | -4796.24229812 | Eh |
| One Electron Energy | -8420.46853771 | Eh |
| Two Electron Energy | 3624.22623959 | Eh |
| Potential Energy | -3604.19473539 | Eh |
| Kinetic Energy | 1798.97819166 | Eh |
| Virial Ratio | 2.00346772 | |
| Dispersion correction | -0.026327864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.48097 | -1.08883 | -1.56980 |
| y | -42.48308 | 41.31521 | -1.16787 |
| z | -19.19676 | 18.97007 | -0.22668 |
| μ [Debye] | 5.00650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21654373 | Eh |
| Final Single Point Energy | -1805.24287159 | |
| CPCM Dielectric | -0.03565158 | Eh |
| Nuclear Repulsion | 2991.02575439 | Eh |
| Dispersion correction | -0.026327864 | Eh |
Report data
This HTML file
