GENERAL INFO
| Title: | flumiclorac-pentyl_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364021 |
| 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 | 1.721670 |
| F2 | C19 | 1.335601 |
| O3 | C15 | 1.201963 |
| O4 | C16 | 1.202968 |
| O5 | C28 | 1.402465 |
| O5 | C20 | 1.344928 |
| O6 | C26 | 1.440628 |
| O6 | C29 | 1.318294 |
| O7 | C29 | 1.202547 |
| N8 | C16 | 1.392849 |
| N8 | C15 | 1.394225 |
| N8 | C17 | 1.403705 |
| C9 | H30 | 1.090910 |
| C9 | C11 | 1.529954 |
| C9 | H31 | 1.093580 |
| C9 | C10 | 1.527303 |
| C10 | H32 | 1.090947 |
| C10 | C12 | 1.529542 |
| C10 | H33 | 1.093911 |
| C11 | H35 | 1.092514 |
| C11 | H34 | 1.094685 |
| C11 | C13 | 1.482771 |
| C12 | H37 | 1.093400 |
| C12 | H36 | 1.094967 |
| C12 | C14 | 1.483280 |
| C13 | C14 | 1.333476 |
| C13 | C15 | 1.483449 |
| C14 | C16 | 1.482933 |
| C17 | C19 | 1.383745 |
| C17 | C18 | 1.389752 |
| C18 | C20 | 1.387587 |
| C18 | H38 | 1.082192 |
| C19 | C22 | 1.378878 |
| C20 | C24 | 1.397342 |
| C21 | C23 | 1.523843 |
| C21 | H40 | 1.094124 |
| C21 | H39 | 1.095306 |
| C21 | C25 | 1.523512 |
| C22 | H43 | 1.082019 |
| C22 | C24 | 1.381659 |
| C23 | H42 | 1.092966 |
| C23 | H41 | 1.094756 |
| C23 | C26 | 1.514400 |
| C25 | H44 | 1.094257 |
| C25 | C27 | 1.520934 |
| C25 | H45 | 1.093672 |
| C26 | H47 | 1.090167 |
| C26 | H46 | 1.091355 |
| C27 | H50 | 1.092307 |
| C27 | H49 | 1.092110 |
| C27 | H48 | 1.091105 |
| C28 | H52 | 1.094935 |
| C28 | H51 | 1.092172 |
| C28 | C29 | 1.515360 |
Solvation input
| CPCM Dielectric | -0.03969987Eh |
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 | -1805.21760305 | Eh |
| Nuclear Repulsion | 3053.77830344 | Eh |
| Electronic Energy | -4858.99590649 | Eh |
| One Electron Energy | -8546.33953184 | Eh |
| Two Electron Energy | 3687.34362536 | Eh |
| Potential Energy | -3604.17347675 | Eh |
| Kinetic Energy | 1798.95587370 | Eh |
| Virial Ratio | 2.00348076 | |
| Dispersion correction | -0.028420997 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.87048 | 26.42856 | -1.44192 |
| y | -41.52725 | 39.99388 | -1.53337 |
| z | -40.86249 | 38.11093 | -2.75156 |
| μ [Debye] | 8.80558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21760305 | Eh |
| Final Single Point Energy | -1805.24602405 | |
| CPCM Dielectric | -0.03969987 | Eh |
| Nuclear Repulsion | 3053.77830344 | Eh |
| Dispersion correction | -0.028420997 | Eh |
Report data
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