GENERAL INFO
| Title: | flumiclorac-pentyl_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363866 |
| 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 | 1.721468 |
| F2 | C19 | 1.334863 |
| O3 | C15 | 1.202173 |
| O4 | C16 | 1.202466 |
| O5 | C28 | 1.404241 |
| O5 | C20 | 1.344103 |
| O6 | C29 | 1.316209 |
| O6 | C26 | 1.439490 |
| O7 | C29 | 1.205089 |
| N8 | C16 | 1.393835 |
| N8 | C15 | 1.394212 |
| N8 | C17 | 1.403772 |
| C9 | C10 | 1.528166 |
| C9 | H30 | 1.094075 |
| C9 | H31 | 1.090809 |
| C9 | C11 | 1.529839 |
| C10 | C12 | 1.529844 |
| C10 | H32 | 1.093639 |
| C10 | H33 | 1.090816 |
| C11 | C13 | 1.483252 |
| C11 | H35 | 1.094822 |
| C11 | H34 | 1.092587 |
| C12 | C14 | 1.483104 |
| C12 | H36 | 1.092662 |
| C12 | H37 | 1.095366 |
| C13 | C15 | 1.483886 |
| C13 | C14 | 1.333685 |
| C14 | C16 | 1.482140 |
| C17 | C19 | 1.382256 |
| C17 | C18 | 1.389547 |
| C18 | C20 | 1.386959 |
| C18 | H38 | 1.081360 |
| C19 | C22 | 1.379678 |
| C20 | C24 | 1.397620 |
| C21 | C23 | 1.526050 |
| C21 | H39 | 1.095708 |
| C21 | H40 | 1.093734 |
| C21 | C25 | 1.527124 |
| C22 | H43 | 1.081993 |
| C22 | C24 | 1.381483 |
| C23 | H41 | 1.093385 |
| C23 | C26 | 1.517283 |
| C23 | H42 | 1.094243 |
| C25 | H44 | 1.095168 |
| C25 | C27 | 1.522292 |
| C25 | H45 | 1.093073 |
| C26 | H47 | 1.091373 |
| C26 | H46 | 1.089459 |
| C27 | H50 | 1.091218 |
| C27 | H49 | 1.090060 |
| C27 | H48 | 1.091851 |
| C28 | H51 | 1.092139 |
| C28 | H52 | 1.094799 |
| C28 | C29 | 1.515817 |
Solvation input
| CPCM Dielectric | -0.03623423Eh |
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 | -1805.21459081 | Eh |
| Nuclear Repulsion | 3106.73101073 | Eh |
| Electronic Energy | -4911.94560154 | Eh |
| One Electron Energy | -8651.13559880 | Eh |
| Two Electron Energy | 3739.18999726 | Eh |
| Potential Energy | -3604.16827941 | Eh |
| Kinetic Energy | 1798.95368860 | Eh |
| Virial Ratio | 2.00348030 | |
| Dispersion correction | -0.029898516 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.59393 | 34.80459 | -1.78934 |
| y | -41.57145 | 40.34598 | -1.22547 |
| z | 11.09347 | -10.97254 | 0.12093 |
| μ [Debye] | 5.52110 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21459081 | Eh |
| Final Single Point Energy | -1805.24448932 | |
| CPCM Dielectric | -0.03623423 | Eh |
| Nuclear Repulsion | 3106.73101073 | Eh |
| Dispersion correction | -0.029898516 | Eh |
Report data
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