GENERAL INFO
| Title: | flumiclorac-pentyl_CONF218_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363977 |
| 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 | 1.722149 |
| F2 | C19 | 1.335095 |
| O3 | C15 | 1.201996 |
| O4 | C16 | 1.203074 |
| O5 | C28 | 1.405153 |
| O5 | C20 | 1.344609 |
| O6 | C26 | 1.438824 |
| O6 | C29 | 1.312513 |
| O7 | C29 | 1.205410 |
| N8 | C17 | 1.403223 |
| N8 | C15 | 1.393189 |
| N8 | C16 | 1.393024 |
| C9 | C10 | 1.527635 |
| C9 | H30 | 1.093919 |
| C9 | H31 | 1.090934 |
| C9 | C11 | 1.530049 |
| C10 | C12 | 1.529776 |
| C10 | H32 | 1.093952 |
| C10 | H33 | 1.091106 |
| C11 | H34 | 1.092637 |
| C11 | H35 | 1.095006 |
| C11 | C13 | 1.483242 |
| C12 | H37 | 1.095064 |
| C12 | C14 | 1.483242 |
| C12 | H36 | 1.092658 |
| C13 | C15 | 1.484001 |
| C13 | C14 | 1.333814 |
| C14 | C16 | 1.482740 |
| C17 | C19 | 1.382981 |
| C17 | C18 | 1.388815 |
| C18 | H38 | 1.082142 |
| C18 | C20 | 1.388103 |
| C19 | C22 | 1.378828 |
| C20 | C24 | 1.397077 |
| C21 | H39 | 1.095186 |
| C21 | C23 | 1.523231 |
| C21 | C25 | 1.523172 |
| C21 | H40 | 1.095302 |
| C22 | H43 | 1.082062 |
| C22 | C24 | 1.382732 |
| C23 | C26 | 1.512374 |
| C23 | H41 | 1.093978 |
| C23 | H42 | 1.093893 |
| C25 | H44 | 1.094260 |
| C25 | C27 | 1.520544 |
| C25 | H45 | 1.094419 |
| C26 | H46 | 1.092976 |
| C26 | H47 | 1.092375 |
| C27 | H48 | 1.091062 |
| C27 | H50 | 1.091902 |
| C27 | H49 | 1.091974 |
| C28 | H51 | 1.092385 |
| C28 | H52 | 1.095239 |
| C28 | C29 | 1.517098 |
Solvation input
| CPCM Dielectric | -0.03566064Eh |
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 | -1805.21696779 | Eh |
| Nuclear Repulsion | 3058.15182315 | Eh |
| Electronic Energy | -4863.36879094 | Eh |
| One Electron Energy | -8554.56302605 | Eh |
| Two Electron Energy | 3691.19423511 | Eh |
| Potential Energy | -3604.17165512 | Eh |
| Kinetic Energy | 1798.95468732 | Eh |
| Virial Ratio | 2.00348107 | |
| Dispersion correction | -0.027693358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.21735 | 20.51268 | -1.70467 |
| y | 35.48837 | -34.59319 | 0.89518 |
| z | -26.10865 | 25.68361 | -0.42505 |
| μ [Debye] | 5.01187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21696779 | Eh |
| Final Single Point Energy | -1805.24466115 | |
| CPCM Dielectric | -0.03566064 | Eh |
| Nuclear Repulsion | 3058.15182315 | Eh |
| Dispersion correction | -0.027693358 | Eh |
Report data
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