GENERAL INFO
| Title: | flumiclorac-pentyl_CONF264_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363957 |
| 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 | 1.721931 |
| F2 | C19 | 1.335847 |
| O3 | C15 | 1.202816 |
| O4 | C16 | 1.202289 |
| O5 | C20 | 1.343927 |
| O5 | C28 | 1.404209 |
| O6 | C29 | 1.312180 |
| O6 | C26 | 1.440098 |
| O7 | C29 | 1.205418 |
| N8 | C16 | 1.392192 |
| N8 | C15 | 1.392168 |
| N8 | C17 | 1.403046 |
| C9 | C10 | 1.527984 |
| C9 | H30 | 1.090889 |
| C9 | C11 | 1.530069 |
| C9 | H31 | 1.093775 |
| C10 | C12 | 1.529712 |
| C10 | H32 | 1.090858 |
| C10 | H33 | 1.093767 |
| C11 | H35 | 1.092596 |
| C11 | C13 | 1.483311 |
| C11 | H34 | 1.094893 |
| C12 | H37 | 1.092737 |
| C12 | H36 | 1.094813 |
| C12 | C14 | 1.482905 |
| C13 | C15 | 1.484143 |
| C13 | C14 | 1.333886 |
| C14 | C16 | 1.483422 |
| C17 | C19 | 1.382662 |
| C17 | C18 | 1.388629 |
| C18 | H38 | 1.081718 |
| C18 | C20 | 1.387578 |
| C19 | C22 | 1.378426 |
| C20 | C24 | 1.397261 |
| C21 | C25 | 1.528747 |
| C21 | H39 | 1.094295 |
| C21 | H40 | 1.094923 |
| C21 | C23 | 1.529791 |
| C22 | H43 | 1.081926 |
| C22 | C24 | 1.381992 |
| C23 | C26 | 1.511260 |
| C23 | H41 | 1.093602 |
| C23 | H42 | 1.093869 |
| C25 | H45 | 1.093893 |
| C25 | H44 | 1.091453 |
| C25 | C27 | 1.521937 |
| C26 | H47 | 1.093089 |
| C26 | H46 | 1.091952 |
| C27 | H48 | 1.090849 |
| C27 | H50 | 1.091966 |
| C27 | H49 | 1.092720 |
| C28 | C29 | 1.515380 |
| C28 | H52 | 1.091708 |
| C28 | H51 | 1.095451 |
Solvation input
| CPCM Dielectric | -0.03676649Eh |
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 | -1805.21395383 | Eh |
| Nuclear Repulsion | 3116.20297771 | Eh |
| Electronic Energy | -4921.41693154 | Eh |
| One Electron Energy | -8670.44252255 | Eh |
| Two Electron Energy | 3749.02559100 | Eh |
| Potential Energy | -3604.17141732 | Eh |
| Kinetic Energy | 1798.95746348 | Eh |
| Virial Ratio | 2.00347784 | |
| Dispersion correction | -0.030969130 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.11500 | 13.35989 | -1.75511 |
| y | -27.73814 | 26.75835 | -0.97979 |
| z | -13.75907 | 13.50728 | -0.25179 |
| μ [Debye] | 5.14913 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21395383 | Eh |
| Final Single Point Energy | -1805.24492296 | |
| CPCM Dielectric | -0.03676649 | Eh |
| Nuclear Repulsion | 3116.20297771 | Eh |
| Dispersion correction | -0.030969130 | Eh |
Report data
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