GENERAL INFO
| Title: | flumiclorac-pentyl_CONF516_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363892 |
| 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 | 1.722203 |
| F2 | C19 | 1.335810 |
| O3 | C15 | 1.202660 |
| O4 | C16 | 1.202214 |
| O5 | C20 | 1.344515 |
| O5 | C28 | 1.402782 |
| O6 | C29 | 1.317133 |
| O6 | C26 | 1.441613 |
| O7 | C29 | 1.202969 |
| N8 | C17 | 1.403730 |
| N8 | C15 | 1.392918 |
| N8 | C16 | 1.392988 |
| C9 | C10 | 1.528485 |
| C9 | H30 | 1.090929 |
| C9 | C11 | 1.529826 |
| C9 | H31 | 1.094056 |
| C10 | C12 | 1.529683 |
| C10 | H32 | 1.090990 |
| C10 | H33 | 1.094304 |
| C11 | H34 | 1.095608 |
| C11 | C13 | 1.483249 |
| C11 | H35 | 1.093001 |
| C12 | C14 | 1.483178 |
| C12 | H37 | 1.092584 |
| C12 | H36 | 1.094874 |
| C13 | C14 | 1.333770 |
| C13 | C15 | 1.483384 |
| C14 | C16 | 1.483482 |
| C17 | C19 | 1.382686 |
| C17 | C18 | 1.388859 |
| C18 | C20 | 1.388421 |
| C18 | H38 | 1.081983 |
| C19 | C22 | 1.379227 |
| C20 | C24 | 1.398772 |
| C21 | H40 | 1.094782 |
| C21 | C25 | 1.526002 |
| C21 | C23 | 1.527741 |
| C21 | H39 | 1.095711 |
| C22 | C24 | 1.382319 |
| C22 | H43 | 1.082422 |
| C23 | H41 | 1.094386 |
| C23 | H42 | 1.093310 |
| C23 | C26 | 1.513937 |
| C25 | H45 | 1.094636 |
| C25 | H44 | 1.092902 |
| C25 | C27 | 1.521933 |
| C26 | H46 | 1.092064 |
| C26 | H47 | 1.092616 |
| C27 | H48 | 1.092177 |
| C27 | H50 | 1.091565 |
| C27 | H49 | 1.092002 |
| C28 | C29 | 1.516463 |
| C28 | H51 | 1.092927 |
| C28 | H52 | 1.095044 |
Solvation input
| CPCM Dielectric | -0.04033731Eh |
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 | -1805.21537905 | Eh |
| Nuclear Repulsion | 3067.78574249 | Eh |
| Electronic Energy | -4873.00112153 | Eh |
| One Electron Energy | -8573.70886856 | Eh |
| Two Electron Energy | 3700.70774702 | Eh |
| Potential Energy | -3604.14292318 | Eh |
| Kinetic Energy | 1798.92754413 | Eh |
| Virial Ratio | 2.00349532 | |
| Dispersion correction | -0.029504915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.90524 | 27.31518 | -1.59006 |
| y | -48.50761 | 46.17505 | -2.33256 |
| z | -22.41362 | 20.39589 | -2.01772 |
| μ [Debye] | 8.81984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21537905 | Eh |
| Final Single Point Energy | -1805.24488396 | |
| CPCM Dielectric | -0.04033731 | Eh |
| Nuclear Repulsion | 3067.78574249 | Eh |
| Dispersion correction | -0.029504915 | Eh |
Report data
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