GENERAL INFO
| Title: | flumiclorac-pentyl_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363993 |
| 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 | 1.721661 |
| F2 | C19 | 1.335917 |
| O3 | C15 | 1.202162 |
| O4 | C16 | 1.202739 |
| O5 | C28 | 1.403781 |
| O5 | C20 | 1.344528 |
| O6 | C26 | 1.440375 |
| O6 | C29 | 1.314932 |
| O7 | C29 | 1.205079 |
| N8 | C17 | 1.402991 |
| N8 | C15 | 1.394606 |
| N8 | C16 | 1.392170 |
| C9 | H31 | 1.090883 |
| C9 | H30 | 1.093690 |
| C9 | C11 | 1.530342 |
| C9 | C10 | 1.528123 |
| C10 | C12 | 1.529658 |
| C10 | H33 | 1.090944 |
| C10 | H32 | 1.093928 |
| C11 | H34 | 1.092748 |
| C11 | C13 | 1.482789 |
| C11 | H35 | 1.094985 |
| C12 | H37 | 1.094841 |
| C12 | H36 | 1.092671 |
| C12 | C14 | 1.483104 |
| C13 | C15 | 1.483644 |
| C13 | C14 | 1.333619 |
| C14 | C16 | 1.482408 |
| C17 | C19 | 1.382834 |
| C17 | C18 | 1.389733 |
| C18 | C20 | 1.388036 |
| C18 | H38 | 1.081829 |
| C19 | C22 | 1.378664 |
| C20 | C24 | 1.397951 |
| C21 | C23 | 1.525569 |
| C21 | H40 | 1.094549 |
| C21 | C25 | 1.525696 |
| C21 | H39 | 1.095315 |
| C22 | H43 | 1.081948 |
| C22 | C24 | 1.381894 |
| C23 | C26 | 1.515067 |
| C23 | H41 | 1.092563 |
| C23 | H42 | 1.093270 |
| C25 | H44 | 1.094475 |
| C25 | H45 | 1.093336 |
| C25 | C27 | 1.521679 |
| C26 | H46 | 1.089834 |
| C26 | H47 | 1.091837 |
| C27 | H50 | 1.091429 |
| C27 | H49 | 1.090233 |
| C27 | H48 | 1.092459 |
| C28 | H51 | 1.092501 |
| C28 | H52 | 1.093908 |
| C28 | C29 | 1.515958 |
Solvation input
| CPCM Dielectric | -0.03596159Eh |
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 | -1805.21587237 | Eh |
| Nuclear Repulsion | 3044.75248079 | Eh |
| Electronic Energy | -4849.96835316 | Eh |
| One Electron Energy | -8528.05868334 | Eh |
| Two Electron Energy | 3678.09033018 | Eh |
| Potential Energy | -3604.17015996 | Eh |
| Kinetic Energy | 1798.95428759 | Eh |
| Virial Ratio | 2.00348068 | |
| Dispersion correction | -0.027462493 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.29416 | 22.72552 | -1.56864 |
| y | -37.16835 | 36.39956 | -0.76878 |
| z | -28.66975 | 27.89087 | -0.77888 |
| μ [Debye] | 4.86162 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21587237 | Eh |
| Final Single Point Energy | -1805.24333486 | |
| CPCM Dielectric | -0.03596159 | Eh |
| Nuclear Repulsion | 3044.75248079 | Eh |
| Dispersion correction | -0.027462493 | Eh |
Report data
This HTML file
