GENERAL INFO
| Title: | flumiclorac-pentyl_CONF319_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363939 |
| 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 | 1.720482 |
| F2 | C19 | 1.334751 |
| O3 | C15 | 1.201851 |
| O4 | C16 | 1.203099 |
| O5 | C20 | 1.346146 |
| O5 | C28 | 1.404807 |
| O6 | C26 | 1.440229 |
| O6 | C29 | 1.317445 |
| O7 | C29 | 1.202545 |
| N8 | C15 | 1.393290 |
| N8 | C16 | 1.393107 |
| N8 | C17 | 1.403633 |
| C9 | C11 | 1.530151 |
| C9 | H30 | 1.093869 |
| C9 | C10 | 1.528345 |
| C9 | H31 | 1.090950 |
| C10 | H32 | 1.094115 |
| C10 | H33 | 1.090874 |
| C10 | C12 | 1.529609 |
| C11 | H34 | 1.092749 |
| C11 | C13 | 1.483652 |
| C11 | H35 | 1.095005 |
| C12 | H36 | 1.093104 |
| C12 | C14 | 1.483146 |
| C12 | H37 | 1.094921 |
| C13 | C14 | 1.333664 |
| C13 | C15 | 1.484689 |
| C14 | C16 | 1.482676 |
| C17 | C18 | 1.389195 |
| C17 | C19 | 1.382026 |
| C18 | C20 | 1.387369 |
| C18 | H38 | 1.081998 |
| C19 | C22 | 1.379642 |
| C20 | C24 | 1.397317 |
| C21 | H39 | 1.095618 |
| C21 | H40 | 1.094401 |
| C21 | C23 | 1.525618 |
| C21 | C25 | 1.522717 |
| C22 | H43 | 1.082091 |
| C22 | C24 | 1.382111 |
| C23 | H42 | 1.094349 |
| C23 | H41 | 1.094109 |
| C23 | C26 | 1.511150 |
| C25 | H44 | 1.094483 |
| C25 | C27 | 1.521351 |
| C25 | H45 | 1.094585 |
| C26 | H47 | 1.092384 |
| C26 | H46 | 1.092118 |
| C27 | H49 | 1.092719 |
| C27 | H48 | 1.092212 |
| C27 | H50 | 1.091108 |
| C28 | H52 | 1.092581 |
| C28 | H51 | 1.093828 |
| C28 | C29 | 1.518741 |
Solvation input
| CPCM Dielectric | -0.04001217Eh |
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 | -1805.21716870 | Eh |
| Nuclear Repulsion | 3068.37629532 | Eh |
| Electronic Energy | -4873.59346403 | Eh |
| One Electron Energy | -8574.97250808 | Eh |
| Two Electron Energy | 3701.37904405 | Eh |
| Potential Energy | -3604.16644327 | Eh |
| Kinetic Energy | 1798.94927457 | Eh |
| Virial Ratio | 2.00348420 | |
| Dispersion correction | -0.028884663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.46825 | 29.56547 | -1.90278 |
| y | -47.68860 | 44.89948 | -2.78912 |
| z | -35.88228 | 34.56651 | -1.31577 |
| μ [Debye] | 9.21064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2171687 | Eh |
| Final Single Point Energy | -1805.24605337 | |
| CPCM Dielectric | -0.04001217 | Eh |
| Nuclear Repulsion | 3068.37629532 | Eh |
| Dispersion correction | -0.028884663 | Eh |
Report data
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