GENERAL INFO
| Title: | flumiclorac-pentyl_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363919 |
| 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 | 1.721870 |
| F2 | C19 | 1.335253 |
| O3 | C15 | 1.201701 |
| O4 | C16 | 1.202984 |
| O5 | C28 | 1.405510 |
| O5 | C20 | 1.345668 |
| O6 | C29 | 1.312814 |
| O6 | C26 | 1.440588 |
| O7 | C29 | 1.205023 |
| N8 | C17 | 1.403220 |
| N8 | C15 | 1.394282 |
| N8 | C16 | 1.393570 |
| C9 | H31 | 1.090849 |
| C9 | H30 | 1.093776 |
| C9 | C11 | 1.530046 |
| C9 | C10 | 1.528071 |
| C10 | C12 | 1.529653 |
| C10 | H33 | 1.090859 |
| C10 | H32 | 1.093763 |
| C11 | H35 | 1.094930 |
| C11 | C13 | 1.483358 |
| C11 | H34 | 1.092645 |
| C12 | H36 | 1.092555 |
| C12 | C14 | 1.483472 |
| C12 | H37 | 1.094955 |
| C13 | C15 | 1.484037 |
| C13 | C14 | 1.333579 |
| C14 | C16 | 1.482763 |
| C17 | C18 | 1.389002 |
| C17 | C19 | 1.383439 |
| C18 | H38 | 1.082143 |
| C18 | C20 | 1.387653 |
| C19 | C22 | 1.378812 |
| C20 | C24 | 1.396553 |
| C21 | C23 | 1.525210 |
| C21 | C25 | 1.525266 |
| C21 | H40 | 1.093554 |
| C21 | H39 | 1.093815 |
| C22 | C24 | 1.382504 |
| C22 | H43 | 1.082048 |
| C23 | H41 | 1.094274 |
| C23 | H42 | 1.093400 |
| C23 | C26 | 1.511762 |
| C25 | H45 | 1.094659 |
| C25 | C27 | 1.522521 |
| C25 | H44 | 1.093584 |
| C26 | H46 | 1.091808 |
| C26 | H47 | 1.092730 |
| C27 | H48 | 1.091144 |
| C27 | H49 | 1.090905 |
| C27 | H50 | 1.092657 |
| C28 | H52 | 1.094276 |
| C28 | C29 | 1.518099 |
| C28 | H51 | 1.092291 |
Solvation input
| CPCM Dielectric | -0.03616915Eh |
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 | -1805.21626869 | Eh |
| Nuclear Repulsion | 3124.90328635 | Eh |
| Electronic Energy | -4930.11955504 | Eh |
| One Electron Energy | -8688.22498138 | Eh |
| Two Electron Energy | 3758.10542634 | Eh |
| Potential Energy | -3604.16785735 | Eh |
| Kinetic Energy | 1798.95158866 | Eh |
| Virial Ratio | 2.00348241 | |
| Dispersion correction | -0.030832613 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.22793 | 13.59201 | -1.63593 |
| y | 20.67807 | -20.29336 | 0.38471 |
| z | 21.90732 | -21.06194 | 0.84538 |
| μ [Debye] | 4.78163 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21626869 | Eh |
| Final Single Point Energy | -1805.2471013 | |
| CPCM Dielectric | -0.03616915 | Eh |
| Nuclear Repulsion | 3124.90328635 | Eh |
| Dispersion correction | -0.030832613 | Eh |
Report data
This HTML file
