GENERAL INFO
| Title: | flumiclorac-pentyl_CONF423_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363908 |
| 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 | 1.721418 |
| F2 | C19 | 1.335149 |
| O3 | C15 | 1.202231 |
| O4 | C16 | 1.202687 |
| O5 | C28 | 1.405555 |
| O5 | C20 | 1.344285 |
| O6 | C26 | 1.439728 |
| O6 | C29 | 1.312981 |
| O7 | C29 | 1.205044 |
| N8 | C16 | 1.392497 |
| N8 | C17 | 1.403113 |
| N8 | C15 | 1.392042 |
| C9 | C10 | 1.527972 |
| C9 | H30 | 1.090822 |
| C9 | H31 | 1.093901 |
| C9 | C11 | 1.529923 |
| C10 | C12 | 1.529856 |
| C10 | H32 | 1.090857 |
| C10 | H33 | 1.093801 |
| C11 | H34 | 1.094820 |
| C11 | H35 | 1.092617 |
| C11 | C13 | 1.483039 |
| C12 | H37 | 1.092676 |
| C12 | H36 | 1.094786 |
| C12 | C14 | 1.483308 |
| C13 | C15 | 1.483899 |
| C13 | C14 | 1.333724 |
| C14 | C16 | 1.483210 |
| C17 | C19 | 1.381743 |
| C17 | C18 | 1.388062 |
| C18 | H38 | 1.081826 |
| C18 | C20 | 1.387551 |
| C19 | C22 | 1.379178 |
| C20 | C24 | 1.397330 |
| C21 | C23 | 1.524581 |
| C21 | H40 | 1.094887 |
| C21 | C25 | 1.526113 |
| C21 | H39 | 1.093651 |
| C22 | H43 | 1.081936 |
| C22 | C24 | 1.382722 |
| C23 | H42 | 1.092778 |
| C23 | C26 | 1.511427 |
| C23 | H41 | 1.094033 |
| C25 | C27 | 1.521541 |
| C25 | H45 | 1.093909 |
| C25 | H44 | 1.092824 |
| C26 | H47 | 1.092230 |
| C26 | H46 | 1.092769 |
| C27 | H50 | 1.090976 |
| C27 | H48 | 1.090863 |
| C27 | H49 | 1.091646 |
| C28 | C29 | 1.517233 |
| C28 | H52 | 1.092205 |
| C28 | H51 | 1.094429 |
Solvation input
| CPCM Dielectric | -0.03592757Eh |
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 | -1805.21648091 | Eh |
| Nuclear Repulsion | 3019.29968671 | Eh |
| Electronic Energy | -4824.51616761 | Eh |
| One Electron Energy | -8476.87469975 | Eh |
| Two Electron Energy | 3652.35853213 | Eh |
| Potential Energy | -3604.18994046 | Eh |
| Kinetic Energy | 1798.97345955 | Eh |
| Virial Ratio | 2.00347032 | |
| Dispersion correction | -0.026514343 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.98911 | 11.44943 | -1.53968 |
| y | -30.99539 | 30.14741 | -0.84798 |
| z | -31.84109 | 31.24810 | -0.59299 |
| μ [Debye] | 4.71524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21648091 | Eh |
| Final Single Point Energy | -1805.24299525 | |
| CPCM Dielectric | -0.03592757 | Eh |
| Nuclear Repulsion | 3019.29968671 | Eh |
| Dispersion correction | -0.026514343 | Eh |
Report data
This HTML file
