GENERAL INFO
| Title: | flumiclorac-pentyl_CONF138_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364019 |
| 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 | 1.721304 |
| F2 | C19 | 1.335630 |
| O3 | C15 | 1.202579 |
| O4 | C16 | 1.201838 |
| O5 | C20 | 1.345317 |
| O5 | C28 | 1.404110 |
| O6 | C29 | 1.319245 |
| O6 | C26 | 1.439433 |
| O7 | C29 | 1.202410 |
| N8 | C15 | 1.394000 |
| N8 | C16 | 1.395606 |
| N8 | C17 | 1.403687 |
| C9 | C11 | 1.530827 |
| C9 | H31 | 1.093972 |
| C9 | H30 | 1.091045 |
| C9 | C10 | 1.529127 |
| C10 | H33 | 1.094786 |
| C10 | H32 | 1.090986 |
| C10 | C12 | 1.529253 |
| C11 | C13 | 1.483232 |
| C11 | H35 | 1.093502 |
| C11 | H34 | 1.096074 |
| C12 | C14 | 1.483345 |
| C12 | H36 | 1.095083 |
| C12 | H37 | 1.092271 |
| C13 | C14 | 1.333810 |
| C13 | C15 | 1.482771 |
| C14 | C16 | 1.483288 |
| C17 | C18 | 1.390331 |
| C17 | C19 | 1.382558 |
| C18 | C20 | 1.387080 |
| C18 | H38 | 1.081136 |
| C19 | C22 | 1.380033 |
| C20 | C24 | 1.397652 |
| C21 | H39 | 1.095616 |
| C21 | C23 | 1.524608 |
| C21 | H40 | 1.095032 |
| C21 | C25 | 1.526765 |
| C22 | H43 | 1.082000 |
| C22 | C24 | 1.381868 |
| C23 | C26 | 1.517147 |
| C23 | H42 | 1.094938 |
| C23 | H41 | 1.092934 |
| C25 | C27 | 1.522987 |
| C25 | H45 | 1.093867 |
| C25 | H44 | 1.095618 |
| C26 | H47 | 1.089931 |
| C26 | H46 | 1.091866 |
| C27 | H50 | 1.092215 |
| C27 | H49 | 1.093290 |
| C27 | H48 | 1.091611 |
| C28 | H51 | 1.092963 |
| C28 | H52 | 1.094624 |
| C28 | C29 | 1.517839 |
Solvation input
| CPCM Dielectric | -0.03947281Eh |
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 | -1805.21496966 | Eh |
| Nuclear Repulsion | 3105.12114060 | Eh |
| Electronic Energy | -4910.33611026 | Eh |
| One Electron Energy | -8648.04436704 | Eh |
| Two Electron Energy | 3737.70825678 | Eh |
| Potential Energy | -3604.14060351 | Eh |
| Kinetic Energy | 1798.92563385 | Eh |
| Virial Ratio | 2.00349616 | |
| Dispersion correction | -0.030648069 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.63345 | 36.74157 | -1.89188 |
| y | -49.27877 | 47.02980 | -2.24897 |
| z | -11.60442 | 9.52497 | -2.07945 |
| μ [Debye] | 9.15089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21496966 | Eh |
| Final Single Point Energy | -1805.24561773 | |
| CPCM Dielectric | -0.03947281 | Eh |
| Nuclear Repulsion | 3105.1211406 | Eh |
| Dispersion correction | -0.030648069 | Eh |
Report data
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