GENERAL INFO
| Title: | flumiclorac-pentyl_CONF156_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364012 |
| 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 | 1.721200 |
| F2 | C19 | 1.334986 |
| O3 | C15 | 1.202849 |
| O4 | C16 | 1.202398 |
| O5 | C20 | 1.345475 |
| O5 | C28 | 1.406193 |
| O6 | C26 | 1.440551 |
| O6 | C29 | 1.316076 |
| O7 | C29 | 1.204546 |
| N8 | C16 | 1.392762 |
| N8 | C17 | 1.403002 |
| N8 | C15 | 1.393244 |
| C9 | C11 | 1.530226 |
| C9 | H31 | 1.090977 |
| C9 | H30 | 1.093659 |
| C9 | C10 | 1.528379 |
| C10 | H33 | 1.090810 |
| C10 | C12 | 1.529846 |
| C10 | H32 | 1.093579 |
| C11 | C13 | 1.482583 |
| C11 | H35 | 1.094832 |
| C11 | H34 | 1.092689 |
| C12 | H37 | 1.095021 |
| C12 | H36 | 1.092532 |
| C12 | C14 | 1.482623 |
| C13 | C15 | 1.482076 |
| C13 | C14 | 1.333622 |
| C14 | C16 | 1.484567 |
| C17 | C19 | 1.381792 |
| C17 | C18 | 1.389026 |
| C18 | C20 | 1.387487 |
| C18 | H38 | 1.081884 |
| C19 | C22 | 1.379356 |
| C20 | C24 | 1.397851 |
| C21 | C25 | 1.524161 |
| C21 | H39 | 1.095303 |
| C21 | C23 | 1.524381 |
| C21 | H40 | 1.094006 |
| C22 | H43 | 1.082011 |
| C22 | C24 | 1.382147 |
| C23 | H42 | 1.093020 |
| C23 | C26 | 1.517454 |
| C23 | H41 | 1.094555 |
| C25 | H44 | 1.093658 |
| C25 | H45 | 1.094551 |
| C25 | C27 | 1.521221 |
| C26 | H46 | 1.090385 |
| C26 | H47 | 1.089906 |
| C27 | H50 | 1.092116 |
| C27 | H49 | 1.091032 |
| C27 | H48 | 1.092060 |
| C28 | H51 | 1.093931 |
| C28 | C29 | 1.518114 |
| C28 | H52 | 1.092090 |
Solvation input
| CPCM Dielectric | -0.03567376Eh |
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 | -1805.21434162 | Eh |
| Nuclear Repulsion | 3091.34418411 | Eh |
| Electronic Energy | -4896.55852573 | Eh |
| One Electron Energy | -8620.60298413 | Eh |
| Two Electron Energy | 3724.04445840 | Eh |
| Potential Energy | -3604.17722888 | Eh |
| Kinetic Energy | 1798.96288726 | Eh |
| Virial Ratio | 2.00347503 | |
| Dispersion correction | -0.029251877 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.45198 | 25.91709 | -1.53489 |
| y | -39.28377 | 38.33308 | -0.95069 |
| z | -28.29455 | 27.59232 | -0.70223 |
| μ [Debye] | 4.92401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21434162 | Eh |
| Final Single Point Energy | -1805.2435935 | |
| CPCM Dielectric | -0.03567376 | Eh |
| Nuclear Repulsion | 3091.34418411 | Eh |
| Dispersion correction | -0.029251877 | Eh |
Report data
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