GENERAL INFO
| Title: | flumiclorac-pentyl_CONF77_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363769 |
| 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 | 1.720699 |
| F2 | C19 | 1.335612 |
| O3 | C15 | 1.204327 |
| O4 | C16 | 1.204440 |
| O5 | C28 | 1.406274 |
| O5 | C20 | 1.348737 |
| O6 | C29 | 1.317149 |
| O6 | C26 | 1.442451 |
| O7 | C29 | 1.205169 |
| N8 | C16 | 1.392531 |
| N8 | C15 | 1.392957 |
| N8 | C17 | 1.403791 |
| C9 | C10 | 1.528073 |
| C9 | H31 | 1.090390 |
| C9 | H30 | 1.092989 |
| C9 | C11 | 1.529983 |
| C10 | H32 | 1.093540 |
| C10 | H33 | 1.090472 |
| C10 | C12 | 1.529573 |
| C11 | C13 | 1.482069 |
| C11 | H35 | 1.094270 |
| C11 | H34 | 1.092376 |
| C12 | H37 | 1.094997 |
| C12 | C14 | 1.482646 |
| C12 | H36 | 1.092188 |
| C13 | C15 | 1.482137 |
| C13 | C14 | 1.333440 |
| C14 | C16 | 1.481846 |
| C17 | C19 | 1.382892 |
| C17 | C18 | 1.388615 |
| C18 | C20 | 1.388290 |
| C18 | H38 | 1.082210 |
| C19 | C22 | 1.378520 |
| C20 | C24 | 1.396884 |
| C21 | H40 | 1.094525 |
| C21 | H39 | 1.095259 |
| C21 | C23 | 1.523155 |
| C21 | C25 | 1.522158 |
| C22 | H43 | 1.081882 |
| C22 | C24 | 1.382014 |
| C23 | H42 | 1.092728 |
| C23 | H41 | 1.094043 |
| C23 | C26 | 1.515432 |
| C25 | H44 | 1.094058 |
| C25 | H45 | 1.095000 |
| C25 | C27 | 1.519890 |
| C26 | H47 | 1.089069 |
| C26 | H46 | 1.091061 |
| C27 | H48 | 1.090699 |
| C27 | H49 | 1.092157 |
| C27 | H50 | 1.091679 |
| C28 | H51 | 1.091917 |
| C28 | H52 | 1.093397 |
| C28 | C29 | 1.515380 |
Solvation input
| CPCM Dielectric | -0.04938173Eh |
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 | -1805.20632696 | Eh |
| Nuclear Repulsion | 3121.00031072 | Eh |
| Electronic Energy | -4926.20663768 | Eh |
| One Electron Energy | -8680.10187607 | Eh |
| Two Electron Energy | 3753.89523839 | Eh |
| Potential Energy | -3604.17164642 | Eh |
| Kinetic Energy | 1798.96531946 | Eh |
| Virial Ratio | 2.00346922 | |
| Dispersion correction | -0.031875745 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.05514 | 33.17017 | -1.88497 |
| y | -43.45348 | 41.30842 | -2.14506 |
| z | -21.00616 | 18.77500 | -2.23116 |
| μ [Debye] | 9.21117 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20632696 | Eh |
| Final Single Point Energy | -1805.23820271 | |
| CPCM Dielectric | -0.04938173 | Eh |
| Nuclear Repulsion | 3121.00031072 | Eh |
| Dispersion correction | -0.031875745 | Eh |
Report data
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