GENERAL INFO
| Title: | flumiclorac-pentyl_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363855 |
| 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 | 1.721232 |
| F2 | C19 | 1.335233 |
| O3 | C15 | 1.201937 |
| O4 | C16 | 1.202432 |
| O5 | C28 | 1.405294 |
| O5 | C20 | 1.345645 |
| O6 | C26 | 1.440439 |
| O6 | C29 | 1.319345 |
| O7 | C29 | 1.202450 |
| N8 | C16 | 1.393920 |
| N8 | C15 | 1.394291 |
| N8 | C17 | 1.404200 |
| C9 | C10 | 1.528071 |
| C9 | H31 | 1.090843 |
| C9 | H30 | 1.094023 |
| C9 | C11 | 1.530123 |
| C10 | H32 | 1.093737 |
| C10 | C12 | 1.529887 |
| C10 | H33 | 1.090908 |
| C11 | C13 | 1.483131 |
| C11 | H35 | 1.095005 |
| C11 | H34 | 1.092659 |
| C12 | H37 | 1.095259 |
| C12 | C14 | 1.483505 |
| C12 | H36 | 1.092510 |
| C13 | C15 | 1.483589 |
| C13 | C14 | 1.333579 |
| C14 | C16 | 1.483676 |
| C17 | C19 | 1.382600 |
| C17 | C18 | 1.389792 |
| C18 | H38 | 1.081344 |
| C18 | C20 | 1.387483 |
| C19 | C22 | 1.380056 |
| C20 | C24 | 1.397182 |
| C21 | H40 | 1.094929 |
| C21 | C23 | 1.522581 |
| C21 | H39 | 1.095005 |
| C21 | C25 | 1.523695 |
| C22 | H43 | 1.081932 |
| C22 | C24 | 1.381663 |
| C23 | C26 | 1.516709 |
| C23 | H42 | 1.093891 |
| C23 | H41 | 1.094400 |
| C25 | H45 | 1.094727 |
| C25 | C27 | 1.519645 |
| C25 | H44 | 1.094532 |
| C26 | H46 | 1.089521 |
| C26 | H47 | 1.091505 |
| C27 | H48 | 1.091944 |
| C27 | H50 | 1.091536 |
| C27 | H49 | 1.091861 |
| C28 | H51 | 1.093836 |
| C28 | H52 | 1.092267 |
| C28 | C29 | 1.519089 |
Solvation input
| CPCM Dielectric | -0.03944828Eh |
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 | -1805.21511125 | Eh |
| Nuclear Repulsion | 3114.45786186 | Eh |
| Electronic Energy | -4919.67297310 | Eh |
| One Electron Energy | -8666.64034829 | Eh |
| Two Electron Energy | 3746.96737519 | Eh |
| Potential Energy | -3604.16595790 | Eh |
| Kinetic Energy | 1798.95084665 | Eh |
| Virial Ratio | 2.00348218 | |
| Dispersion correction | -0.031371956 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.51863 | 35.14789 | -2.37074 |
| y | -46.06587 | 43.40163 | -2.66424 |
| z | -26.64569 | 26.66963 | 0.02394 |
| μ [Debye] | 9.06506 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21511125 | Eh |
| Final Single Point Energy | -1805.2464832 | |
| CPCM Dielectric | -0.03944828 | Eh |
| Nuclear Repulsion | 3114.45786186 | Eh |
| Dispersion correction | -0.031371956 | Eh |
Report data
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