GENERAL INFO
| Title: | flumiclorac-pentyl_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363859 |
| 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 | 1.722039 |
| F2 | C19 | 1.335332 |
| O3 | C15 | 1.202296 |
| O4 | C16 | 1.202295 |
| O5 | C20 | 1.344861 |
| O5 | C28 | 1.402555 |
| O6 | C29 | 1.317025 |
| O6 | C26 | 1.441350 |
| O7 | C29 | 1.202977 |
| N8 | C16 | 1.393563 |
| N8 | C15 | 1.393834 |
| N8 | C17 | 1.404184 |
| C9 | C10 | 1.527905 |
| C9 | C11 | 1.529491 |
| C9 | H31 | 1.090868 |
| C9 | H30 | 1.093894 |
| C10 | C12 | 1.530088 |
| C10 | H33 | 1.090979 |
| C10 | H32 | 1.093654 |
| C11 | H35 | 1.095125 |
| C11 | H34 | 1.092589 |
| C11 | C13 | 1.482674 |
| C12 | H36 | 1.092781 |
| C12 | H37 | 1.095002 |
| C12 | C14 | 1.483088 |
| C13 | C15 | 1.483099 |
| C13 | C14 | 1.333226 |
| C14 | C16 | 1.483798 |
| C17 | C18 | 1.388728 |
| C17 | C19 | 1.383080 |
| C18 | C20 | 1.389093 |
| C18 | H38 | 1.082248 |
| C19 | C22 | 1.378489 |
| C20 | C24 | 1.397341 |
| C21 | C25 | 1.522626 |
| C21 | H39 | 1.094606 |
| C21 | H40 | 1.095481 |
| C21 | C23 | 1.522973 |
| C22 | C24 | 1.381638 |
| C22 | H43 | 1.082066 |
| C23 | C26 | 1.515973 |
| C23 | H42 | 1.094513 |
| C23 | H41 | 1.093110 |
| C25 | C27 | 1.519876 |
| C25 | H44 | 1.094993 |
| C25 | H45 | 1.094475 |
| C26 | H47 | 1.091500 |
| C26 | H46 | 1.089511 |
| C27 | H49 | 1.092295 |
| C27 | H50 | 1.090903 |
| C27 | H48 | 1.092244 |
| C28 | C29 | 1.515909 |
| C28 | H52 | 1.092570 |
| C28 | H51 | 1.094491 |
Solvation input
| CPCM Dielectric | -0.04020126Eh |
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 | -1805.21631819 | Eh |
| Nuclear Repulsion | 3117.85161668 | Eh |
| Electronic Energy | -4923.06793486 | Eh |
| One Electron Energy | -8673.71611271 | Eh |
| Two Electron Energy | 3750.64817785 | Eh |
| Potential Energy | -3604.18482418 | Eh |
| Kinetic Energy | 1798.96850599 | Eh |
| Virial Ratio | 2.00347300 | |
| Dispersion correction | -0.031763547 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.84323 | 30.91078 | -1.93244 |
| y | -38.32298 | 35.69386 | -2.62912 |
| z | -31.72034 | 30.74114 | -0.97921 |
| μ [Debye] | 8.65909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21631819 | Eh |
| Final Single Point Energy | -1805.24808173 | |
| CPCM Dielectric | -0.04020126 | Eh |
| Nuclear Repulsion | 3117.85161668 | Eh |
| Dispersion correction | -0.031763547 | Eh |
Report data
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