GENERAL INFO
| Title: | flumiclorac-pentyl_CONF134_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363830 |
| 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 | 1.720879 |
| F2 | C19 | 1.335564 |
| O3 | C15 | 1.204645 |
| O4 | C16 | 1.204358 |
| O5 | C28 | 1.405696 |
| O5 | C20 | 1.347819 |
| O6 | C29 | 1.316286 |
| O6 | C26 | 1.442229 |
| O7 | C29 | 1.205218 |
| N8 | C16 | 1.391223 |
| N8 | C15 | 1.391769 |
| N8 | C17 | 1.403717 |
| C9 | C10 | 1.528424 |
| C9 | H30 | 1.093987 |
| C9 | H31 | 1.090407 |
| C9 | C11 | 1.529131 |
| C10 | H32 | 1.093244 |
| C10 | C12 | 1.529558 |
| C10 | H33 | 1.090406 |
| C11 | H34 | 1.091485 |
| C11 | C13 | 1.482883 |
| C11 | H35 | 1.094404 |
| C12 | H36 | 1.092055 |
| C12 | C14 | 1.482532 |
| C12 | H37 | 1.094359 |
| C13 | C15 | 1.483325 |
| C13 | C14 | 1.334231 |
| C14 | C16 | 1.482000 |
| C17 | C18 | 1.388338 |
| C17 | C19 | 1.382424 |
| C18 | H38 | 1.082134 |
| C18 | C20 | 1.387637 |
| C19 | C22 | 1.378477 |
| C20 | C24 | 1.397400 |
| C21 | H39 | 1.094676 |
| C21 | H40 | 1.095037 |
| C21 | C23 | 1.524974 |
| C21 | C25 | 1.523194 |
| C22 | H43 | 1.081765 |
| C22 | C24 | 1.382176 |
| C23 | C26 | 1.514928 |
| C23 | H41 | 1.092409 |
| C23 | H42 | 1.094466 |
| C25 | H45 | 1.093742 |
| C25 | H44 | 1.093607 |
| C25 | C27 | 1.520218 |
| C26 | H47 | 1.091178 |
| C26 | H46 | 1.088983 |
| C27 | H48 | 1.090893 |
| C27 | H50 | 1.090916 |
| C27 | H49 | 1.089360 |
| C28 | C29 | 1.514666 |
| C28 | H51 | 1.094180 |
| C28 | H52 | 1.091743 |
Solvation input
| CPCM Dielectric | -0.04967119Eh |
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 | -1805.20658260 | Eh |
| Nuclear Repulsion | 3088.84666882 | Eh |
| Electronic Energy | -4894.05325143 | Eh |
| One Electron Energy | -8616.36394703 | Eh |
| Two Electron Energy | 3722.31069561 | Eh |
| Potential Energy | -3604.17235877 | Eh |
| Kinetic Energy | 1798.96577617 | Eh |
| Virial Ratio | 2.00346911 | |
| Dispersion correction | -0.030434443 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.11820 | 30.22570 | -1.89250 |
| y | -48.70341 | 45.67930 | -3.02411 |
| z | -22.95854 | 22.61172 | -0.34682 |
| μ [Debye] | 9.11052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2065826 | Eh |
| Final Single Point Energy | -1805.23701704 | |
| CPCM Dielectric | -0.04967119 | Eh |
| Nuclear Repulsion | 3088.84666882 | Eh |
| Dispersion correction | -0.030434443 | Eh |
Report data
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