GENERAL INFO
| Title: | flumiclorac-pentyl_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363857 |
| 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 | 1.721411 |
| F2 | C19 | 1.335170 |
| O3 | C15 | 1.201992 |
| O4 | C16 | 1.202464 |
| O5 | C28 | 1.405230 |
| O5 | C20 | 1.345669 |
| O6 | C26 | 1.440573 |
| O6 | C29 | 1.318889 |
| O7 | C29 | 1.202489 |
| N8 | C16 | 1.393875 |
| N8 | C15 | 1.394141 |
| N8 | C17 | 1.404165 |
| C9 | C10 | 1.527646 |
| C9 | H31 | 1.090770 |
| C9 | H30 | 1.093957 |
| C9 | C11 | 1.530239 |
| C10 | H32 | 1.093717 |
| C10 | C12 | 1.529791 |
| C10 | H33 | 1.091054 |
| C11 | C13 | 1.483089 |
| C11 | H35 | 1.095034 |
| C11 | H34 | 1.092718 |
| C12 | H37 | 1.095013 |
| C12 | C14 | 1.483253 |
| C12 | H36 | 1.092334 |
| C13 | C15 | 1.483670 |
| C13 | C14 | 1.333630 |
| C14 | C16 | 1.483479 |
| C17 | C19 | 1.382497 |
| C17 | C18 | 1.389947 |
| C18 | H38 | 1.081477 |
| C18 | C20 | 1.387528 |
| C19 | C22 | 1.380152 |
| C20 | C24 | 1.397150 |
| C21 | H40 | 1.094850 |
| C21 | C23 | 1.522647 |
| C21 | H39 | 1.094901 |
| C21 | C25 | 1.523466 |
| C22 | H43 | 1.081904 |
| C22 | C24 | 1.381833 |
| C23 | C26 | 1.516219 |
| C23 | H42 | 1.093538 |
| C23 | H41 | 1.094300 |
| C25 | H45 | 1.094645 |
| C25 | C27 | 1.519468 |
| C25 | H44 | 1.094542 |
| C26 | H46 | 1.089101 |
| C26 | H47 | 1.091059 |
| C27 | H49 | 1.091895 |
| C27 | H48 | 1.091518 |
| C27 | H50 | 1.091782 |
| C28 | H51 | 1.093958 |
| C28 | H52 | 1.092453 |
| C28 | C29 | 1.518833 |
Solvation input
| CPCM Dielectric | -0.03953499Eh |
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 | -1805.21514879 | Eh |
| Nuclear Repulsion | 3113.43462354 | Eh |
| Electronic Energy | -4918.64977234 | Eh |
| One Electron Energy | -8664.60220650 | Eh |
| Two Electron Energy | 3745.95243416 | Eh |
| Potential Energy | -3604.17116970 | Eh |
| Kinetic Energy | 1798.95602090 | Eh |
| Virial Ratio | 2.00347931 | |
| Dispersion correction | -0.031300541 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.49654 | 35.13084 | -2.36570 |
| y | -46.12430 | 43.44423 | -2.68007 |
| z | -26.76973 | 26.78431 | 0.01458 |
| μ [Debye] | 9.08654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21514879 | Eh |
| Final Single Point Energy | -1805.24644934 | |
| CPCM Dielectric | -0.03953499 | Eh |
| Nuclear Repulsion | 3113.43462354 | Eh |
| Dispersion correction | -0.031300541 | Eh |
Report data
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