GENERAL INFO
| Title: | flumiclorac-pentyl_CONF343_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/289040 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721774 |
| F2 | C19 | 1.335130 |
| O3 | C15 | 1.201911 |
| O4 | C16 | 1.202804 |
| O5 | C28 | 1.404573 |
| O5 | C20 | 1.344415 |
| O6 | C26 | 1.441159 |
| O6 | C29 | 1.313886 |
| O7 | C29 | 1.205155 |
| N8 | C17 | 1.402334 |
| N8 | C16 | 1.394533 |
| N8 | C15 | 1.392926 |
| C9 | C11 | 1.529984 |
| C9 | C10 | 1.527894 |
| C9 | H30 | 1.093745 |
| C9 | H31 | 1.090874 |
| C10 | C12 | 1.529706 |
| C10 | H32 | 1.093785 |
| C10 | H33 | 1.090860 |
| C11 | C13 | 1.482779 |
| C11 | H35 | 1.094986 |
| C11 | H34 | 1.092619 |
| C12 | C14 | 1.483027 |
| C12 | H37 | 1.094918 |
| C12 | H36 | 1.092524 |
| C13 | C15 | 1.483573 |
| C13 | C14 | 1.333565 |
| C14 | C16 | 1.482694 |
| C17 | C18 | 1.388546 |
| C17 | C19 | 1.382495 |
| C18 | C20 | 1.387690 |
| C18 | H38 | 1.081736 |
| C19 | C22 | 1.378895 |
| C20 | C24 | 1.397371 |
| C21 | C25 | 1.526282 |
| C21 | C23 | 1.524371 |
| C21 | H39 | 1.094687 |
| C21 | H40 | 1.094437 |
| C22 | C24 | 1.382354 |
| C22 | H43 | 1.081953 |
| C23 | C26 | 1.514443 |
| C23 | H41 | 1.095011 |
| C23 | H42 | 1.091800 |
| C25 | C27 | 1.522254 |
| C25 | H45 | 1.094680 |
| C25 | H44 | 1.093328 |
| C26 | H46 | 1.091333 |
| C26 | H47 | 1.089711 |
| C27 | H50 | 1.092312 |
| C27 | H48 | 1.091223 |
| C27 | H49 | 1.090945 |
| C28 | C29 | 1.516981 |
| C28 | H52 | 1.094498 |
| C28 | H51 | 1.092158 |
Solvation input
| CPCM Dielectric | -0.03570487Eh |
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 | -1805.21530351 | Eh |
| Nuclear Repulsion | 2991.20507650 | Eh |
| Electronic Energy | -4796.42038001 | Eh |
| One Electron Energy | -8420.85614802 | Eh |
| Two Electron Energy | 3624.43576801 | Eh |
| Potential Energy | -3604.18276018 | Eh |
| Kinetic Energy | 1798.96745667 | Eh |
| Virial Ratio | 2.00347302 | |
| Dispersion correction | -0.026532464 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.99145 | 1.50314 | -1.48831 |
| y | -40.92496 | 39.78530 | -1.13966 |
| z | -27.93728 | 27.59780 | -0.33947 |
| μ [Debye] | 4.84219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21530351 | Eh |
| CPCM Dielectric | -0.03570487 | Eh |
| Nuclear Repulsion | 2991.2050765 | Eh |
| Dispersion correction | -0.026532464 | Eh |
Report data
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