GENERAL INFO
| Title: | flumiclorac-pentyl_CONF263_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363958 |
| 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 | 1.721481 |
| F2 | C19 | 1.335400 |
| O3 | C15 | 1.202685 |
| O4 | C16 | 1.201825 |
| O5 | C20 | 1.345358 |
| O5 | C28 | 1.403326 |
| O6 | C29 | 1.317949 |
| O6 | C26 | 1.440213 |
| O7 | C29 | 1.202362 |
| N8 | C17 | 1.402872 |
| N8 | C15 | 1.394402 |
| N8 | C16 | 1.394739 |
| C9 | C11 | 1.529529 |
| C9 | H30 | 1.090807 |
| C9 | H31 | 1.093921 |
| C9 | C10 | 1.527663 |
| C10 | C12 | 1.529653 |
| C10 | H32 | 1.090905 |
| C10 | H33 | 1.093634 |
| C11 | C13 | 1.482573 |
| C11 | H35 | 1.092266 |
| C11 | H34 | 1.094123 |
| C12 | C14 | 1.482419 |
| C12 | H36 | 1.094735 |
| C12 | H37 | 1.092554 |
| C13 | C14 | 1.333343 |
| C13 | C15 | 1.482866 |
| C14 | C16 | 1.482551 |
| C17 | C18 | 1.389813 |
| C17 | C19 | 1.382694 |
| C18 | C20 | 1.387427 |
| C18 | H38 | 1.081181 |
| C19 | C22 | 1.379728 |
| C20 | C24 | 1.397677 |
| C21 | H39 | 1.094380 |
| C21 | C23 | 1.527886 |
| C21 | H40 | 1.094453 |
| C21 | C25 | 1.526440 |
| C22 | H43 | 1.081907 |
| C22 | C24 | 1.382083 |
| C23 | H41 | 1.093411 |
| C23 | C26 | 1.514610 |
| C23 | H42 | 1.093446 |
| C25 | C27 | 1.521142 |
| C25 | H44 | 1.093318 |
| C25 | H45 | 1.093539 |
| C26 | H47 | 1.089769 |
| C26 | H46 | 1.090846 |
| C27 | H48 | 1.091089 |
| C27 | H50 | 1.092463 |
| C27 | H49 | 1.091342 |
| C28 | C29 | 1.516065 |
| C28 | H51 | 1.094989 |
| C28 | H52 | 1.092918 |
Solvation input
| CPCM Dielectric | -0.03935018Eh |
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 | -1805.21430710 | Eh |
| Nuclear Repulsion | 3116.96504704 | Eh |
| Electronic Energy | -4922.17935414 | Eh |
| One Electron Energy | -8671.76597632 | Eh |
| Two Electron Energy | 3749.58662218 | Eh |
| Potential Energy | -3604.16508656 | Eh |
| Kinetic Energy | 1798.95077946 | Eh |
| Virial Ratio | 2.00348177 | |
| Dispersion correction | -0.031614384 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.97833 | 28.03123 | -1.94710 |
| y | -41.78848 | 38.88833 | -2.90015 |
| z | -32.46974 | 31.85924 | -0.61050 |
| μ [Debye] | 9.01346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2143071 | Eh |
| Final Single Point Energy | -1805.24592149 | |
| CPCM Dielectric | -0.03935018 | Eh |
| Nuclear Repulsion | 3116.96504704 | Eh |
| Dispersion correction | -0.031614384 | Eh |
Report data
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