GENERAL INFO
| Title: | flumiclorac-pentyl_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363854 |
| 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 | 1.721947 |
| F2 | C19 | 1.334917 |
| O3 | C15 | 1.202686 |
| O4 | C16 | 1.202284 |
| O5 | C20 | 1.344989 |
| O5 | C28 | 1.405916 |
| O6 | C29 | 1.315596 |
| O6 | C26 | 1.442197 |
| O7 | C29 | 1.205393 |
| N8 | C16 | 1.391913 |
| N8 | C15 | 1.393296 |
| N8 | C17 | 1.403733 |
| C9 | H30 | 1.093742 |
| C9 | C10 | 1.527459 |
| C9 | H31 | 1.090870 |
| C9 | C11 | 1.529068 |
| C10 | C12 | 1.530340 |
| C10 | H33 | 1.090730 |
| C10 | H32 | 1.093503 |
| C11 | C13 | 1.483052 |
| C11 | H35 | 1.094644 |
| C11 | H34 | 1.092437 |
| C12 | H36 | 1.092477 |
| C12 | C14 | 1.482321 |
| C12 | H37 | 1.094628 |
| C13 | C15 | 1.481906 |
| C13 | C14 | 1.333527 |
| C14 | C16 | 1.484622 |
| C17 | C19 | 1.381023 |
| C17 | C18 | 1.389306 |
| C18 | C20 | 1.387562 |
| C18 | H38 | 1.081665 |
| C19 | C22 | 1.379866 |
| C20 | C24 | 1.398293 |
| C21 | C25 | 1.528085 |
| C21 | H39 | 1.094305 |
| C21 | C23 | 1.526027 |
| C21 | H40 | 1.093769 |
| C22 | H43 | 1.081974 |
| C22 | C24 | 1.381750 |
| C23 | C26 | 1.517155 |
| C23 | H41 | 1.093307 |
| C23 | H42 | 1.092612 |
| C25 | H45 | 1.093617 |
| C25 | C27 | 1.522366 |
| C25 | H44 | 1.093241 |
| C26 | H46 | 1.089994 |
| C26 | H47 | 1.089589 |
| C27 | H50 | 1.091013 |
| C27 | H49 | 1.093349 |
| C27 | H48 | 1.091360 |
| C28 | H51 | 1.094467 |
| C28 | C29 | 1.517750 |
| C28 | H52 | 1.092603 |
Solvation input
| CPCM Dielectric | -0.03575606Eh |
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 | -1805.21278687 | Eh |
| Nuclear Repulsion | 3141.94572582 | Eh |
| Electronic Energy | -4947.15851269 | Eh |
| One Electron Energy | -8721.68143442 | Eh |
| Two Electron Energy | 3774.52292173 | Eh |
| Potential Energy | -3604.17319048 | Eh |
| Kinetic Energy | 1798.96040360 | Eh |
| Virial Ratio | 2.00347555 | |
| Dispersion correction | -0.031830068 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.41993 | 29.94386 | -1.47608 |
| y | -40.89221 | 39.80300 | -1.08920 |
| z | -20.61578 | 19.83850 | -0.77728 |
| μ [Debye] | 5.06407 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21278687 | Eh |
| Final Single Point Energy | -1805.24461694 | |
| CPCM Dielectric | -0.03575606 | Eh |
| Nuclear Repulsion | 3141.94572582 | Eh |
| Dispersion correction | -0.031830068 | Eh |
Report data
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