GENERAL INFO
| Title: | flumiclorac-pentyl_CONF193_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363991 |
| 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 | 1.721578 |
| F2 | C19 | 1.335521 |
| O3 | C15 | 1.202184 |
| O4 | C16 | 1.202483 |
| O5 | C28 | 1.402294 |
| O5 | C20 | 1.344581 |
| O6 | C29 | 1.318847 |
| O6 | C26 | 1.441350 |
| O7 | C29 | 1.202554 |
| N8 | C16 | 1.393479 |
| N8 | C15 | 1.393202 |
| N8 | C17 | 1.402889 |
| C9 | H31 | 1.090762 |
| C9 | H30 | 1.093944 |
| C9 | C10 | 1.528108 |
| C9 | C11 | 1.529961 |
| C10 | C12 | 1.529165 |
| C10 | H33 | 1.091093 |
| C10 | H32 | 1.093801 |
| C11 | C13 | 1.482735 |
| C11 | H35 | 1.094780 |
| C11 | H34 | 1.092556 |
| C12 | H36 | 1.092413 |
| C12 | H37 | 1.095105 |
| C12 | C14 | 1.482404 |
| C13 | C15 | 1.483312 |
| C13 | C14 | 1.333231 |
| C14 | C16 | 1.482492 |
| C17 | C18 | 1.389462 |
| C17 | C19 | 1.382618 |
| C18 | H38 | 1.081559 |
| C18 | C20 | 1.388095 |
| C19 | C22 | 1.378867 |
| C20 | C24 | 1.397813 |
| C21 | H39 | 1.094706 |
| C21 | H40 | 1.094373 |
| C21 | C23 | 1.524849 |
| C21 | C25 | 1.526486 |
| C22 | C24 | 1.381926 |
| C22 | H43 | 1.081785 |
| C23 | C26 | 1.514358 |
| C23 | H41 | 1.092632 |
| C23 | H42 | 1.094528 |
| C25 | C27 | 1.522624 |
| C25 | H44 | 1.094620 |
| C25 | H45 | 1.093257 |
| C26 | H47 | 1.090895 |
| C26 | H46 | 1.090010 |
| C27 | H50 | 1.091535 |
| C27 | H49 | 1.092163 |
| C27 | H48 | 1.091471 |
| C28 | H52 | 1.092590 |
| C28 | H51 | 1.095094 |
| C28 | C29 | 1.514694 |
Solvation input
| CPCM Dielectric | -0.03962455Eh |
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 | -1805.21652042 | Eh |
| Nuclear Repulsion | 3084.12576987 | Eh |
| Electronic Energy | -4889.34229029 | Eh |
| One Electron Energy | -8606.44224851 | Eh |
| Two Electron Energy | 3717.09995822 | Eh |
| Potential Energy | -3604.17973900 | Eh |
| Kinetic Energy | 1798.96321858 | Eh |
| Virial Ratio | 2.00347606 | |
| Dispersion correction | -0.030285831 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.52588 | 29.60521 | -1.92067 |
| y | -48.58320 | 45.68015 | -2.90305 |
| z | -17.39571 | 17.45642 | 0.06071 |
| μ [Debye] | 8.84909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21652042 | Eh |
| Final Single Point Energy | -1805.24680625 | |
| CPCM Dielectric | -0.03962455 | Eh |
| Nuclear Repulsion | 3084.12576987 | Eh |
| Dispersion correction | -0.030285831 | Eh |
Report data
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