GENERAL INFO
| Title: | flumiclorac-pentyl_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363861 |
| 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 | 1.721717 |
| F2 | C19 | 1.335032 |
| O3 | C15 | 1.203199 |
| O4 | C16 | 1.202195 |
| O5 | C20 | 1.345448 |
| O5 | C28 | 1.405959 |
| O6 | C29 | 1.314056 |
| O6 | C26 | 1.439472 |
| O7 | C29 | 1.204931 |
| N8 | C17 | 1.403088 |
| N8 | C16 | 1.393317 |
| N8 | C15 | 1.392673 |
| C9 | H30 | 1.090874 |
| C9 | H31 | 1.093757 |
| C9 | C11 | 1.529683 |
| C9 | C10 | 1.527851 |
| C10 | H32 | 1.090886 |
| C10 | H33 | 1.093829 |
| C10 | C12 | 1.529956 |
| C11 | H35 | 1.092623 |
| C11 | C13 | 1.483302 |
| C11 | H34 | 1.094918 |
| C12 | C14 | 1.483061 |
| C12 | H37 | 1.092660 |
| C12 | H36 | 1.094914 |
| C13 | C15 | 1.483240 |
| C13 | C14 | 1.333714 |
| C14 | C16 | 1.483594 |
| C17 | C19 | 1.382161 |
| C17 | C18 | 1.389145 |
| C18 | H38 | 1.082101 |
| C18 | C20 | 1.387613 |
| C19 | C22 | 1.379357 |
| C20 | C24 | 1.396938 |
| C21 | H40 | 1.094264 |
| C21 | H39 | 1.094415 |
| C21 | C25 | 1.524057 |
| C21 | C23 | 1.526954 |
| C22 | H43 | 1.081885 |
| C22 | C24 | 1.381736 |
| C23 | H42 | 1.094114 |
| C23 | H41 | 1.093497 |
| C23 | C26 | 1.512152 |
| C25 | H44 | 1.095080 |
| C25 | C27 | 1.521259 |
| C25 | H45 | 1.093312 |
| C26 | H46 | 1.092532 |
| C26 | H47 | 1.091797 |
| C27 | H48 | 1.091583 |
| C27 | H49 | 1.092044 |
| C27 | H50 | 1.091122 |
| C28 | C29 | 1.517855 |
| C28 | H52 | 1.092517 |
| C28 | H51 | 1.093686 |
Solvation input
| CPCM Dielectric | -0.03636220Eh |
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 | -1805.21627702 | Eh |
| Nuclear Repulsion | 3141.95383551 | Eh |
| Electronic Energy | -4947.17011252 | Eh |
| One Electron Energy | -8722.41379761 | Eh |
| Two Electron Energy | 3775.24368509 | Eh |
| Potential Energy | -3604.17264598 | Eh |
| Kinetic Energy | 1798.95636896 | Eh |
| Virial Ratio | 2.00347974 | |
| Dispersion correction | -0.031840776 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.42626 | 16.99219 | -1.43407 |
| y | -22.57644 | 21.70677 | -0.86967 |
| z | -17.33332 | 17.09632 | -0.23700 |
| μ [Debye] | 4.30536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21627702 | Eh |
| Final Single Point Energy | -1805.24811779 | |
| CPCM Dielectric | -0.0363622 | Eh |
| Nuclear Repulsion | 3141.95383551 | Eh |
| Dispersion correction | -0.031840776 | Eh |
Report data
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