GENERAL INFO
| Title: | flumiclorac-pentyl_CONF82_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363766 |
| 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 | 1.720885 |
| F2 | C19 | 1.334974 |
| O3 | C15 | 1.203992 |
| O4 | C16 | 1.204495 |
| O5 | C20 | 1.349420 |
| O5 | C28 | 1.407744 |
| O6 | C26 | 1.442649 |
| O6 | C29 | 1.316937 |
| O7 | C29 | 1.205296 |
| N8 | C15 | 1.394551 |
| N8 | C16 | 1.395265 |
| N8 | C17 | 1.403103 |
| C9 | H30 | 1.093333 |
| C9 | H31 | 1.090391 |
| C9 | C10 | 1.527774 |
| C9 | C11 | 1.530096 |
| C10 | H33 | 1.090198 |
| C10 | H32 | 1.094014 |
| C10 | C12 | 1.528795 |
| C11 | H35 | 1.094459 |
| C11 | C13 | 1.482295 |
| C11 | H34 | 1.092427 |
| C12 | H36 | 1.091999 |
| C12 | H37 | 1.094098 |
| C12 | C14 | 1.482606 |
| C13 | C15 | 1.481848 |
| C13 | C14 | 1.333612 |
| C14 | C16 | 1.481124 |
| C17 | C18 | 1.389582 |
| C17 | C19 | 1.383319 |
| C18 | H38 | 1.080359 |
| C18 | C20 | 1.386583 |
| C19 | C22 | 1.379460 |
| C20 | C24 | 1.396375 |
| C21 | H40 | 1.094871 |
| C21 | H39 | 1.093879 |
| C21 | C23 | 1.522692 |
| C21 | C25 | 1.523802 |
| C22 | H43 | 1.081926 |
| C22 | C24 | 1.382244 |
| C23 | C26 | 1.514478 |
| C23 | H41 | 1.093830 |
| C23 | H42 | 1.094078 |
| C25 | H44 | 1.095201 |
| C25 | H45 | 1.094144 |
| C25 | C27 | 1.520094 |
| C26 | H46 | 1.090260 |
| C26 | H47 | 1.088420 |
| C27 | H49 | 1.091271 |
| C27 | H48 | 1.091594 |
| C27 | H50 | 1.090835 |
| C28 | H51 | 1.092684 |
| C28 | H52 | 1.093818 |
| C28 | C29 | 1.515123 |
Solvation input
| CPCM Dielectric | -0.04834402Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20490695 | Eh |
| Nuclear Repulsion | 3124.90781742 | Eh |
| Electronic Energy | -4930.11272438 | Eh |
| One Electron Energy | -8687.70072730 | Eh |
| Two Electron Energy | 3757.58800293 | Eh |
| Potential Energy | -3604.15567694 | Eh |
| Kinetic Energy | 1798.95076999 | Eh |
| Virial Ratio | 2.00347655 | |
| Dispersion correction | -0.032257789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.54567 | 30.73515 | -1.81052 |
| y | -40.65019 | 39.47038 | -1.17981 |
| z | -30.20707 | 27.18220 | -3.02487 |
| μ [Debye] | 9.44913 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20490695 | Eh |
| Final Single Point Energy | -1805.23716474 | |
| CPCM Dielectric | -0.04834402 | Eh |
| Nuclear Repulsion | 3124.90781742 | Eh |
| Dispersion correction | -0.032257789 | Eh |
Report data
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