GENERAL INFO
| Title: | flumiclorac-pentyl_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364004 |
| 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 | 1.721709 |
| F2 | C19 | 1.335257 |
| O3 | C15 | 1.202392 |
| O4 | C16 | 1.202646 |
| O5 | C28 | 1.403447 |
| O5 | C20 | 1.343915 |
| O6 | C26 | 1.442924 |
| O6 | C29 | 1.314133 |
| O7 | C29 | 1.205518 |
| N8 | C16 | 1.393828 |
| N8 | C15 | 1.393283 |
| N8 | C17 | 1.403140 |
| C9 | H30 | 1.094126 |
| C9 | C10 | 1.527782 |
| C9 | H31 | 1.090884 |
| C9 | C11 | 1.529789 |
| C10 | C12 | 1.529502 |
| C10 | H33 | 1.090717 |
| C10 | H32 | 1.093662 |
| C11 | C13 | 1.483004 |
| C11 | H35 | 1.094343 |
| C11 | H34 | 1.092170 |
| C12 | H36 | 1.092701 |
| C12 | C14 | 1.482627 |
| C12 | H37 | 1.095058 |
| C13 | C15 | 1.483894 |
| C13 | C14 | 1.333496 |
| C14 | C16 | 1.482705 |
| C17 | C19 | 1.381828 |
| C17 | C18 | 1.389825 |
| C18 | C20 | 1.387469 |
| C18 | H38 | 1.081868 |
| C19 | C22 | 1.379298 |
| C20 | C24 | 1.398351 |
| C21 | C25 | 1.523409 |
| C21 | C23 | 1.525024 |
| C21 | H39 | 1.093484 |
| C21 | H40 | 1.093545 |
| C22 | H43 | 1.081973 |
| C22 | C24 | 1.381547 |
| C23 | C26 | 1.514400 |
| C23 | H42 | 1.093372 |
| C23 | H41 | 1.094496 |
| C25 | H44 | 1.093277 |
| C25 | C27 | 1.521282 |
| C25 | H45 | 1.094246 |
| C26 | H46 | 1.091103 |
| C26 | H47 | 1.089120 |
| C27 | H49 | 1.091147 |
| C27 | H50 | 1.092109 |
| C27 | H48 | 1.092169 |
| C28 | H51 | 1.092496 |
| C28 | H52 | 1.093912 |
| C28 | C29 | 1.516362 |
Solvation input
| CPCM Dielectric | -0.03648798Eh |
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 | -1805.21519282 | Eh |
| Nuclear Repulsion | 3141.67108824 | Eh |
| Electronic Energy | -4946.88628106 | Eh |
| One Electron Energy | -8721.25003726 | Eh |
| Two Electron Energy | 3774.36375621 | Eh |
| Potential Energy | -3604.17368882 | Eh |
| Kinetic Energy | 1798.95849600 | Eh |
| Virial Ratio | 2.00347796 | |
| Dispersion correction | -0.032362679 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.66331 | 30.11312 | -1.55020 |
| y | -39.77979 | 38.70441 | -1.07538 |
| z | 0.80330 | -0.68178 | 0.12152 |
| μ [Debye] | 4.80549 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21519282 | Eh |
| Final Single Point Energy | -1805.2475555 | |
| CPCM Dielectric | -0.03648798 | Eh |
| Nuclear Repulsion | 3141.67108824 | Eh |
| Dispersion correction | -0.032362679 | Eh |
Report data
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