GENERAL INFO
| Title: | flumiclorac-pentyl_CONF349_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/289036 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721545 |
| F2 | C19 | 1.335209 |
| O3 | C15 | 1.202727 |
| O4 | C16 | 1.202205 |
| O5 | C28 | 1.405699 |
| O5 | C20 | 1.344668 |
| O6 | C26 | 1.440633 |
| O6 | C29 | 1.313015 |
| O7 | C29 | 1.205023 |
| N8 | C17 | 1.403719 |
| N8 | C15 | 1.392393 |
| N8 | C16 | 1.392171 |
| C9 | C11 | 1.529890 |
| C9 | C10 | 1.527807 |
| C9 | H31 | 1.093850 |
| C9 | H30 | 1.090899 |
| C10 | C12 | 1.529817 |
| C10 | H33 | 1.093781 |
| C10 | H32 | 1.090945 |
| C11 | C13 | 1.482865 |
| C11 | H34 | 1.094807 |
| C11 | H35 | 1.092701 |
| C12 | C14 | 1.483244 |
| C12 | H36 | 1.094963 |
| C12 | H37 | 1.092643 |
| C13 | C15 | 1.483527 |
| C13 | C14 | 1.333720 |
| C14 | C16 | 1.484014 |
| C17 | C18 | 1.388448 |
| C17 | C19 | 1.381966 |
| C18 | C20 | 1.387641 |
| C18 | H38 | 1.082176 |
| C19 | C22 | 1.379522 |
| C20 | C24 | 1.397624 |
| C21 | C25 | 1.525852 |
| C21 | C23 | 1.525076 |
| C21 | H40 | 1.094715 |
| C21 | H39 | 1.094279 |
| C22 | C24 | 1.382593 |
| C22 | H43 | 1.082023 |
| C23 | C26 | 1.510680 |
| C23 | H42 | 1.094304 |
| C23 | H41 | 1.093266 |
| C25 | C27 | 1.521996 |
| C25 | H44 | 1.094621 |
| C25 | H45 | 1.093269 |
| C26 | H47 | 1.092663 |
| C26 | H46 | 1.092179 |
| C27 | H48 | 1.092326 |
| C27 | H50 | 1.091218 |
| C27 | H49 | 1.090897 |
| C28 | C29 | 1.517434 |
| C28 | H52 | 1.094048 |
| C28 | H51 | 1.092431 |
Solvation input
| CPCM Dielectric | -0.03613130Eh |
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 | -1805.21645472 | Eh |
| Nuclear Repulsion | 3024.32911958 | Eh |
| Electronic Energy | -4829.54557430 | Eh |
| One Electron Energy | -8487.01464796 | Eh |
| Two Electron Energy | 3657.46907366 | Eh |
| Potential Energy | -3604.17559589 | Eh |
| Kinetic Energy | 1798.95914117 | Eh |
| Virial Ratio | 2.00347830 | |
| Dispersion correction | -0.026773327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.86369 | 2.45507 | -1.40862 |
| y | -35.60771 | 34.65837 | -0.94934 |
| z | -4.24307 | 4.16758 | -0.07549 |
| μ [Debye] | 4.32194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21645472 | Eh |
| CPCM Dielectric | -0.0361313 | Eh |
| Nuclear Repulsion | 3024.32911958 | Eh |
| Dispersion correction | -0.026773327 | Eh |
Report data
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