GENERAL INFO
| Title: | flumiclorac-pentyl_CONF100_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363842 |
| 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 | 1.720987 |
| F2 | C19 | 1.334621 |
| O3 | C15 | 1.204101 |
| O4 | C16 | 1.204068 |
| O5 | C28 | 1.407929 |
| O5 | C20 | 1.349245 |
| O6 | C26 | 1.442512 |
| O6 | C29 | 1.318893 |
| O7 | C29 | 1.205257 |
| N8 | C16 | 1.394146 |
| N8 | C15 | 1.394092 |
| N8 | C17 | 1.404751 |
| C9 | H30 | 1.093512 |
| C9 | C10 | 1.527807 |
| C9 | C11 | 1.529658 |
| C9 | H31 | 1.090487 |
| C10 | C12 | 1.530234 |
| C10 | H33 | 1.090426 |
| C10 | H32 | 1.094166 |
| C11 | H35 | 1.095065 |
| C11 | H34 | 1.092510 |
| C11 | C13 | 1.482643 |
| C12 | H36 | 1.092540 |
| C12 | C14 | 1.483095 |
| C12 | H37 | 1.094500 |
| C13 | C15 | 1.482103 |
| C13 | C14 | 1.333807 |
| C14 | C16 | 1.482002 |
| C17 | C19 | 1.382157 |
| C17 | C18 | 1.389682 |
| C18 | H38 | 1.080901 |
| C18 | C20 | 1.387223 |
| C19 | C22 | 1.379706 |
| C20 | C24 | 1.397009 |
| C21 | H40 | 1.094602 |
| C21 | C23 | 1.522519 |
| C21 | H39 | 1.094625 |
| C21 | C25 | 1.523024 |
| C22 | C24 | 1.381533 |
| C22 | H43 | 1.081820 |
| C23 | H41 | 1.093054 |
| C23 | C26 | 1.516806 |
| C23 | H42 | 1.094504 |
| C25 | C27 | 1.519742 |
| C25 | H45 | 1.094486 |
| C25 | H44 | 1.094904 |
| C26 | H46 | 1.091200 |
| C26 | H47 | 1.088748 |
| C27 | H50 | 1.091611 |
| C27 | H48 | 1.091288 |
| C27 | H49 | 1.091576 |
| C28 | H51 | 1.091598 |
| C28 | H52 | 1.093109 |
| C28 | C29 | 1.518158 |
Solvation input
| CPCM Dielectric | -0.04834284Eh |
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 | -1805.20456349 | Eh |
| Nuclear Repulsion | 3120.06450674 | Eh |
| Electronic Energy | -4925.26907023 | Eh |
| One Electron Energy | -8677.76696469 | Eh |
| Two Electron Energy | 3752.49789447 | Eh |
| Potential Energy | -3604.14981980 | Eh |
| Kinetic Energy | 1798.94525631 | Eh |
| Virial Ratio | 2.00347943 | |
| Dispersion correction | -0.031600777 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.53956 | 32.61014 | -1.92942 |
| y | -35.62496 | 35.05993 | -0.56503 |
| z | -41.72394 | 38.54215 | -3.18179 |
| μ [Debye] | 9.56667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20456349 | Eh |
| Final Single Point Energy | -1805.23616427 | |
| CPCM Dielectric | -0.04834284 | Eh |
| Nuclear Repulsion | 3120.06450674 | Eh |
| Dispersion correction | -0.031600777 | Eh |
Report data
This HTML file
