GENERAL INFO
| Title: | flumiclorac-pentyl_CONF383_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363917 |
| 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 | 1.721610 |
| F2 | C19 | 1.335593 |
| O3 | C15 | 1.201987 |
| O4 | C16 | 1.202895 |
| O5 | C28 | 1.405870 |
| O5 | C20 | 1.344988 |
| O6 | C29 | 1.312596 |
| O6 | C26 | 1.440232 |
| O7 | C29 | 1.205024 |
| N8 | C15 | 1.392937 |
| N8 | C17 | 1.403081 |
| N8 | C16 | 1.393255 |
| C9 | H30 | 1.093825 |
| C9 | C11 | 1.530260 |
| C9 | H31 | 1.090994 |
| C9 | C10 | 1.528476 |
| C10 | C12 | 1.529751 |
| C10 | H33 | 1.090989 |
| C10 | H32 | 1.093774 |
| C11 | C13 | 1.483015 |
| C11 | H34 | 1.092650 |
| C11 | H35 | 1.094871 |
| C12 | H37 | 1.094906 |
| C12 | C14 | 1.482736 |
| C12 | H36 | 1.092705 |
| C13 | C15 | 1.484881 |
| C13 | C14 | 1.333711 |
| C14 | C16 | 1.481927 |
| C17 | C18 | 1.388756 |
| C17 | C19 | 1.383063 |
| C18 | C20 | 1.387654 |
| C18 | H38 | 1.081754 |
| C19 | C22 | 1.378966 |
| C20 | C24 | 1.396899 |
| C21 | C25 | 1.525763 |
| C21 | C23 | 1.524389 |
| C21 | H39 | 1.095287 |
| C21 | H40 | 1.094365 |
| C22 | H43 | 1.082001 |
| C22 | C24 | 1.382607 |
| C23 | H41 | 1.092880 |
| C23 | C26 | 1.512560 |
| C23 | H42 | 1.094338 |
| C25 | C27 | 1.521583 |
| C25 | H45 | 1.093179 |
| C25 | H44 | 1.094469 |
| C26 | H46 | 1.092507 |
| C26 | H47 | 1.091937 |
| C27 | H49 | 1.092197 |
| C27 | H50 | 1.091038 |
| C27 | H48 | 1.091203 |
| C28 | H51 | 1.092105 |
| C28 | C29 | 1.517175 |
| C28 | H52 | 1.094938 |
Solvation input
| CPCM Dielectric | -0.03561043Eh |
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 | -1805.21541902 | Eh |
| Nuclear Repulsion | 3073.64198323 | Eh |
| Electronic Energy | -4878.85740225 | Eh |
| One Electron Energy | -8585.57154648 | Eh |
| Two Electron Energy | 3706.71414423 | Eh |
| Potential Energy | -3604.17461964 | Eh |
| Kinetic Energy | 1798.95920062 | Eh |
| Virial Ratio | 2.00347769 | |
| Dispersion correction | -0.028214505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.58311 | 18.80643 | -1.77668 |
| y | 40.01304 | -39.02696 | 0.98608 |
| z | -6.07877 | 6.14024 | 0.06147 |
| μ [Debye] | 5.16725 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21541902 | Eh |
| Final Single Point Energy | -1805.24363352 | |
| CPCM Dielectric | -0.03561043 | Eh |
| Nuclear Repulsion | 3073.64198323 | Eh |
| Dispersion correction | -0.028214505 | Eh |
Report data
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