GENERAL INFO
| Title: | flumiclorac-pentyl_CONF224_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363975 |
| 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 | 1.722230 |
| F2 | C19 | 1.335116 |
| O3 | C15 | 1.202035 |
| O4 | C16 | 1.202795 |
| O5 | C28 | 1.405465 |
| O5 | C20 | 1.344418 |
| O6 | C26 | 1.439556 |
| O6 | C29 | 1.312860 |
| O7 | C29 | 1.204607 |
| N8 | C16 | 1.392717 |
| N8 | C17 | 1.403451 |
| N8 | C15 | 1.393768 |
| C9 | H30 | 1.094211 |
| C9 | C10 | 1.528634 |
| C9 | H31 | 1.090715 |
| C9 | C11 | 1.529956 |
| C10 | H33 | 1.090571 |
| C10 | C12 | 1.529786 |
| C10 | H32 | 1.093943 |
| C11 | H35 | 1.095543 |
| C11 | H34 | 1.093210 |
| C11 | C13 | 1.483535 |
| C12 | H37 | 1.095295 |
| C12 | C14 | 1.483331 |
| C12 | H36 | 1.093032 |
| C13 | C15 | 1.483386 |
| C13 | C14 | 1.333794 |
| C14 | C16 | 1.483338 |
| C17 | C19 | 1.381720 |
| C17 | C18 | 1.389797 |
| C18 | H38 | 1.082129 |
| C18 | C20 | 1.388200 |
| C19 | C22 | 1.379172 |
| C20 | C24 | 1.398184 |
| C21 | C23 | 1.529098 |
| C21 | H40 | 1.094259 |
| C21 | C25 | 1.526458 |
| C21 | H39 | 1.093404 |
| C22 | C24 | 1.381278 |
| C22 | H43 | 1.082100 |
| C23 | H41 | 1.093325 |
| C23 | H42 | 1.093396 |
| C23 | C26 | 1.512186 |
| C25 | H44 | 1.093340 |
| C25 | H45 | 1.093906 |
| C25 | C27 | 1.522464 |
| C26 | H47 | 1.092691 |
| C26 | H46 | 1.092019 |
| C27 | H49 | 1.091660 |
| C27 | H48 | 1.091115 |
| C27 | H50 | 1.092577 |
| C28 | H51 | 1.092305 |
| C28 | C29 | 1.516649 |
| C28 | H52 | 1.093366 |
Solvation input
| CPCM Dielectric | -0.03640585Eh |
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 | -1805.21580647 | Eh |
| Nuclear Repulsion | 3116.47079842 | Eh |
| Electronic Energy | -4921.68660489 | Eh |
| One Electron Energy | -8671.20650012 | Eh |
| Two Electron Energy | 3749.51989523 | Eh |
| Potential Energy | -3604.16237790 | Eh |
| Kinetic Energy | 1798.94657143 | Eh |
| Virial Ratio | 2.00348495 | |
| Dispersion correction | -0.030868289 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.25478 | 15.92387 | -1.33091 |
| y | -7.06206 | 6.69131 | -0.37075 |
| z | 34.60653 | -33.69853 | 0.90800 |
| μ [Debye] | 4.20224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21580647 | Eh |
| Final Single Point Energy | -1805.24667476 | |
| CPCM Dielectric | -0.03640585 | Eh |
| Nuclear Repulsion | 3116.47079842 | Eh |
| Dispersion correction | -0.030868289 | Eh |
Report data
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