GENERAL INFO
| Title: | flumiclorac-pentyl_CONF213_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363979 |
| 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 | 1.721776 |
| F2 | C19 | 1.335524 |
| O3 | C15 | 1.202937 |
| O4 | C16 | 1.202008 |
| O5 | C20 | 1.344671 |
| O5 | C28 | 1.402426 |
| O6 | C29 | 1.318785 |
| O6 | C26 | 1.441658 |
| O7 | C29 | 1.202429 |
| N8 | C15 | 1.392663 |
| N8 | C16 | 1.393660 |
| N8 | C17 | 1.403806 |
| C9 | C10 | 1.528300 |
| C9 | C11 | 1.529840 |
| C9 | H30 | 1.090980 |
| C9 | H31 | 1.093838 |
| C10 | H32 | 1.090901 |
| C10 | H33 | 1.093711 |
| C10 | C12 | 1.530183 |
| C11 | H34 | 1.095336 |
| C11 | H35 | 1.092578 |
| C11 | C13 | 1.483344 |
| C12 | H36 | 1.094952 |
| C12 | H37 | 1.092594 |
| C12 | C14 | 1.483013 |
| C13 | C15 | 1.483098 |
| C13 | C14 | 1.333418 |
| C14 | C16 | 1.483794 |
| C17 | C18 | 1.389499 |
| C17 | C19 | 1.383051 |
| C18 | C20 | 1.388022 |
| C18 | H38 | 1.082014 |
| C19 | C22 | 1.378613 |
| C20 | C24 | 1.397476 |
| C21 | H40 | 1.095535 |
| C21 | H39 | 1.093643 |
| C21 | C23 | 1.525233 |
| C21 | C25 | 1.525464 |
| C22 | H43 | 1.081996 |
| C22 | C24 | 1.381921 |
| C23 | C26 | 1.515137 |
| C23 | H41 | 1.094061 |
| C23 | H42 | 1.093544 |
| C25 | H44 | 1.093469 |
| C25 | H45 | 1.094299 |
| C25 | C27 | 1.521710 |
| C26 | H47 | 1.090886 |
| C26 | H46 | 1.090111 |
| C27 | H49 | 1.091133 |
| C27 | H48 | 1.091341 |
| C27 | H50 | 1.092524 |
| C28 | C29 | 1.515387 |
| C28 | H51 | 1.095305 |
| C28 | H52 | 1.092076 |
Solvation input
| CPCM Dielectric | -0.04007261Eh |
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 | -1805.21649664 | Eh |
| Nuclear Repulsion | 3052.99094945 | Eh |
| Electronic Energy | -4858.20744609 | Eh |
| One Electron Energy | -8544.67388387 | Eh |
| Two Electron Energy | 3686.46643778 | Eh |
| Potential Energy | -3604.16503609 | Eh |
| Kinetic Energy | 1798.94853945 | Eh |
| Virial Ratio | 2.00348423 | |
| Dispersion correction | -0.028423972 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.44146 | 28.61719 | -1.82427 |
| y | -50.20804 | 47.34132 | -2.86672 |
| z | -26.92133 | 26.52764 | -0.39370 |
| μ [Debye] | 8.69468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21649664 | Eh |
| Final Single Point Energy | -1805.24492061 | |
| CPCM Dielectric | -0.04007261 | Eh |
| Nuclear Repulsion | 3052.99094945 | Eh |
| Dispersion correction | -0.028423972 | Eh |
Report data
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