GENERAL INFO
| Title: | flumiclorac-pentyl_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363870 |
| 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 | 1.721876 |
| F2 | C19 | 1.335598 |
| O3 | C15 | 1.201777 |
| O4 | C16 | 1.202898 |
| O5 | C28 | 1.405082 |
| O5 | C20 | 1.345422 |
| O6 | C29 | 1.313070 |
| O6 | C26 | 1.440301 |
| O7 | C29 | 1.205010 |
| N8 | C17 | 1.403166 |
| N8 | C15 | 1.394513 |
| N8 | C16 | 1.393291 |
| C9 | H31 | 1.090875 |
| C9 | H30 | 1.093774 |
| C9 | C11 | 1.529820 |
| C9 | C10 | 1.528386 |
| C10 | C12 | 1.529800 |
| C10 | H33 | 1.090874 |
| C10 | H32 | 1.093744 |
| C11 | C13 | 1.483191 |
| C11 | H34 | 1.092603 |
| C11 | H35 | 1.094948 |
| C12 | C14 | 1.483180 |
| C12 | H36 | 1.092564 |
| C12 | H37 | 1.094928 |
| C13 | C14 | 1.333434 |
| C13 | C15 | 1.483498 |
| C14 | C16 | 1.482748 |
| C17 | C18 | 1.389163 |
| C17 | C19 | 1.383216 |
| C18 | H38 | 1.082178 |
| C18 | C20 | 1.388252 |
| C19 | C22 | 1.378678 |
| C20 | C24 | 1.396912 |
| C21 | C23 | 1.524275 |
| C21 | C25 | 1.522985 |
| C21 | H40 | 1.093547 |
| C21 | H39 | 1.094550 |
| C22 | C24 | 1.382407 |
| C22 | H43 | 1.081912 |
| C23 | C26 | 1.511390 |
| C23 | H42 | 1.094187 |
| C23 | H41 | 1.094296 |
| C25 | C27 | 1.521041 |
| C25 | H45 | 1.094539 |
| C25 | H44 | 1.094421 |
| C26 | H47 | 1.092595 |
| C26 | H46 | 1.092034 |
| C27 | H49 | 1.091919 |
| C27 | H48 | 1.091250 |
| C27 | H50 | 1.092103 |
| C28 | H51 | 1.092376 |
| C28 | C29 | 1.517379 |
| C28 | H52 | 1.094209 |
Solvation input
| CPCM Dielectric | -0.03594026Eh |
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 | -1805.21740740 | Eh |
| Nuclear Repulsion | 3131.96237553 | Eh |
| Electronic Energy | -4937.17978293 | Eh |
| One Electron Energy | -8702.36835495 | Eh |
| Two Electron Energy | 3765.18857202 | Eh |
| Potential Energy | -3604.17441375 | Eh |
| Kinetic Energy | 1798.95700635 | Eh |
| Virial Ratio | 2.00348002 | |
| Dispersion correction | -0.031037080 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.41235 | 18.79137 | -1.62098 |
| y | 19.65092 | -19.27346 | 0.37746 |
| z | 22.11072 | -21.28436 | 0.82635 |
| μ [Debye] | 4.72317 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2174074 | Eh |
| Final Single Point Energy | -1805.24844448 | |
| CPCM Dielectric | -0.03594026 | Eh |
| Nuclear Repulsion | 3131.96237553 | Eh |
| Dispersion correction | -0.031037080 | Eh |
Report data
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