GENERAL INFO
| Title: | flumiclorac-pentyl_CONF119_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364038 |
| 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 | 1.720957 |
| F2 | C19 | 1.335329 |
| O3 | C15 | 1.202044 |
| O4 | C16 | 1.202656 |
| O5 | C28 | 1.406152 |
| O5 | C20 | 1.346571 |
| O6 | C26 | 1.438883 |
| O6 | C29 | 1.316831 |
| O7 | C29 | 1.204366 |
| N8 | C16 | 1.391494 |
| N8 | C15 | 1.394433 |
| N8 | C17 | 1.404502 |
| C9 | H30 | 1.090910 |
| C9 | C11 | 1.530116 |
| C9 | C10 | 1.528000 |
| C9 | H31 | 1.093755 |
| C10 | C12 | 1.529835 |
| C10 | H32 | 1.090873 |
| C10 | H33 | 1.093865 |
| C11 | H34 | 1.094924 |
| C11 | C13 | 1.483376 |
| C11 | H35 | 1.092616 |
| C12 | C14 | 1.482954 |
| C12 | H37 | 1.092685 |
| C12 | H36 | 1.094799 |
| C13 | C15 | 1.483335 |
| C13 | C14 | 1.333541 |
| C14 | C16 | 1.483526 |
| C17 | C19 | 1.382742 |
| C17 | C18 | 1.389640 |
| C18 | C20 | 1.388494 |
| C18 | H38 | 1.082210 |
| C19 | C22 | 1.378949 |
| C20 | C24 | 1.397183 |
| C21 | H40 | 1.095085 |
| C21 | C23 | 1.523117 |
| C21 | H39 | 1.095298 |
| C21 | C25 | 1.523723 |
| C22 | H43 | 1.081935 |
| C22 | C24 | 1.382212 |
| C23 | H41 | 1.094202 |
| C23 | C26 | 1.514611 |
| C23 | H42 | 1.092277 |
| C25 | C27 | 1.520373 |
| C25 | H44 | 1.094275 |
| C25 | H45 | 1.094336 |
| C26 | H47 | 1.091380 |
| C26 | H46 | 1.089562 |
| C27 | H49 | 1.092037 |
| C27 | H50 | 1.091069 |
| C27 | H48 | 1.091949 |
| C28 | H52 | 1.092916 |
| C28 | H51 | 1.092749 |
| C28 | C29 | 1.516755 |
Solvation input
| CPCM Dielectric | -0.03620574Eh |
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 | -1805.21596941 | Eh |
| Nuclear Repulsion | 3053.50297718 | Eh |
| Electronic Energy | -4858.71894660 | Eh |
| One Electron Energy | -8545.58782606 | Eh |
| Two Electron Energy | 3686.86887947 | Eh |
| Potential Energy | -3604.17727311 | Eh |
| Kinetic Energy | 1798.96130369 | Eh |
| Virial Ratio | 2.00347682 | |
| Dispersion correction | -0.027795293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.31173 | 19.87747 | -1.43426 |
| y | 6.76193 | -6.37660 | 0.38533 |
| z | -44.02737 | 43.21942 | -0.80795 |
| μ [Debye] | 4.29735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21596941 | Eh |
| Final Single Point Energy | -1805.24376471 | |
| CPCM Dielectric | -0.03620574 | Eh |
| Nuclear Repulsion | 3053.50297718 | Eh |
| Dispersion correction | -0.027795293 | Eh |
Report data
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