GENERAL INFO
| Title: | flumiclorac-pentyl_CONF350_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363931 |
| 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 | 1.721687 |
| F2 | C19 | 1.334930 |
| O3 | C15 | 1.202127 |
| O4 | C16 | 1.202705 |
| O5 | C20 | 1.344522 |
| O5 | C28 | 1.405934 |
| O6 | C29 | 1.313158 |
| O6 | C26 | 1.441265 |
| O7 | C29 | 1.205149 |
| N8 | C15 | 1.392359 |
| N8 | C17 | 1.403380 |
| N8 | C16 | 1.392452 |
| C9 | H30 | 1.093775 |
| C9 | C10 | 1.528024 |
| C9 | H31 | 1.090882 |
| C9 | C11 | 1.529802 |
| C10 | C12 | 1.529596 |
| C10 | H32 | 1.093803 |
| C10 | H33 | 1.090884 |
| C11 | H34 | 1.092717 |
| C11 | C13 | 1.483424 |
| C11 | H35 | 1.094723 |
| C12 | C14 | 1.483136 |
| C12 | H36 | 1.092618 |
| C12 | H37 | 1.094945 |
| C13 | C15 | 1.483994 |
| C13 | C14 | 1.333775 |
| C14 | C16 | 1.483595 |
| C17 | C18 | 1.388949 |
| C17 | C19 | 1.381855 |
| C18 | H38 | 1.081975 |
| C18 | C20 | 1.388021 |
| C19 | C22 | 1.379155 |
| C20 | C24 | 1.397394 |
| C21 | C23 | 1.525174 |
| C21 | C25 | 1.525769 |
| C21 | H39 | 1.094313 |
| C21 | H40 | 1.094750 |
| C22 | H43 | 1.081817 |
| C22 | C24 | 1.381942 |
| C23 | H41 | 1.093151 |
| C23 | H42 | 1.094347 |
| C23 | C26 | 1.510483 |
| C25 | H44 | 1.094592 |
| C25 | H45 | 1.093176 |
| C25 | C27 | 1.521853 |
| C26 | H47 | 1.092543 |
| C26 | H46 | 1.091996 |
| C27 | H50 | 1.092137 |
| C27 | H49 | 1.091166 |
| C27 | H48 | 1.090666 |
| C28 | H51 | 1.092277 |
| C28 | C29 | 1.517708 |
| C28 | H52 | 1.093597 |
Solvation input
| CPCM Dielectric | -0.03615573Eh |
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 | -1805.21643450 | Eh |
| Nuclear Repulsion | 3015.93523273 | Eh |
| Electronic Energy | -4821.15166723 | Eh |
| One Electron Energy | -8470.25231781 | Eh |
| Two Electron Energy | 3649.10065058 | Eh |
| Potential Energy | -3604.17867490 | Eh |
| Kinetic Energy | 1798.96224040 | Eh |
| Virial Ratio | 2.00347656 | |
| Dispersion correction | -0.026527648 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.29938 | -1.59046 | -1.29107 |
| y | -34.08334 | 33.05805 | -1.02529 |
| z | 15.59356 | -15.12161 | 0.47195 |
| μ [Debye] | 4.35888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2164345 | Eh |
| Final Single Point Energy | -1805.24296214 | |
| CPCM Dielectric | -0.03615573 | Eh |
| Nuclear Repulsion | 3015.93523273 | Eh |
| Dispersion correction | -0.026527648 | Eh |
Report data
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