GENERAL INFO
| Title: | flumiclorac-pentyl_CONF356_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363929 |
| 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 | 1.721691 |
| F2 | C19 | 1.335214 |
| O3 | C15 | 1.202751 |
| O4 | C16 | 1.202166 |
| O5 | C28 | 1.405264 |
| O5 | C20 | 1.344344 |
| O6 | C29 | 1.313382 |
| O6 | C26 | 1.440726 |
| O7 | C29 | 1.205177 |
| N8 | C17 | 1.402807 |
| N8 | C16 | 1.392635 |
| N8 | C15 | 1.392636 |
| C9 | H31 | 1.090817 |
| C9 | H30 | 1.093724 |
| C9 | C10 | 1.528131 |
| C9 | C11 | 1.530258 |
| C10 | H33 | 1.090873 |
| C10 | H32 | 1.093821 |
| C10 | C12 | 1.529780 |
| C11 | H35 | 1.094824 |
| C11 | H34 | 1.092599 |
| C11 | C13 | 1.483390 |
| C12 | C14 | 1.483042 |
| C12 | H36 | 1.092756 |
| C12 | H37 | 1.094857 |
| C13 | C15 | 1.484134 |
| C13 | C14 | 1.333757 |
| C14 | C16 | 1.483236 |
| C17 | C18 | 1.388551 |
| C17 | C19 | 1.381732 |
| C18 | H38 | 1.082016 |
| C18 | C20 | 1.387883 |
| C19 | C22 | 1.379271 |
| C20 | C24 | 1.397534 |
| C21 | H40 | 1.094192 |
| C21 | H39 | 1.094684 |
| C21 | C23 | 1.524745 |
| C21 | C25 | 1.525752 |
| C22 | H43 | 1.082050 |
| C22 | C24 | 1.382371 |
| C23 | H41 | 1.094199 |
| C23 | C26 | 1.510563 |
| C23 | H42 | 1.093195 |
| C25 | H45 | 1.094527 |
| C25 | H44 | 1.093206 |
| C25 | C27 | 1.521964 |
| C26 | H47 | 1.092193 |
| C26 | H46 | 1.092447 |
| C27 | H49 | 1.092280 |
| C27 | H50 | 1.091125 |
| C27 | H48 | 1.090932 |
| C28 | H52 | 1.092237 |
| C28 | H51 | 1.094164 |
| C28 | C29 | 1.516826 |
Solvation input
| CPCM Dielectric | -0.03599817Eh |
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 | -1805.21660848 | Eh |
| Nuclear Repulsion | 3020.44929169 | Eh |
| Electronic Energy | -4825.66590017 | Eh |
| One Electron Energy | -8479.27188382 | Eh |
| Two Electron Energy | 3653.60598365 | Eh |
| Potential Energy | -3604.18066866 | Eh |
| Kinetic Energy | 1798.96406018 | Eh |
| Virial Ratio | 2.00347564 | |
| Dispersion correction | -0.026586812 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.33623 | 4.87079 | -1.46544 |
| y | -30.20738 | 29.28497 | -0.92241 |
| z | -21.70861 | 21.39176 | -0.31685 |
| μ [Debye] | 4.47439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21660848 | Eh |
| Final Single Point Energy | -1805.24319529 | |
| CPCM Dielectric | -0.03599817 | Eh |
| Nuclear Repulsion | 3020.44929169 | Eh |
| Dispersion correction | -0.026586812 | Eh |
Report data
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