GENERAL INFO
| Title: | flumiclorac-pentyl_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363878 |
| 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 | 1.722623 |
| F2 | C19 | 1.335571 |
| O3 | C15 | 1.202170 |
| O4 | C16 | 1.202772 |
| O5 | C28 | 1.404042 |
| O5 | C20 | 1.343368 |
| O6 | C29 | 1.312777 |
| O6 | C26 | 1.442094 |
| O7 | C29 | 1.205322 |
| N8 | C16 | 1.392970 |
| N8 | C15 | 1.393867 |
| N8 | C17 | 1.402815 |
| C9 | C11 | 1.529780 |
| C9 | H31 | 1.094014 |
| C9 | C10 | 1.527941 |
| C9 | H30 | 1.091105 |
| C10 | C12 | 1.529881 |
| C10 | H32 | 1.090918 |
| C10 | H33 | 1.094136 |
| C11 | C13 | 1.483104 |
| C11 | H35 | 1.092643 |
| C11 | H34 | 1.095206 |
| C12 | H36 | 1.095183 |
| C12 | C14 | 1.482794 |
| C12 | H37 | 1.092988 |
| C13 | C14 | 1.333636 |
| C13 | C15 | 1.483288 |
| C14 | C16 | 1.483040 |
| C17 | C19 | 1.382703 |
| C17 | C18 | 1.389901 |
| C18 | C20 | 1.388028 |
| C18 | H38 | 1.081541 |
| C19 | C22 | 1.379064 |
| C20 | C24 | 1.397791 |
| C21 | H40 | 1.094846 |
| C21 | H39 | 1.094756 |
| C21 | C23 | 1.523488 |
| C21 | C25 | 1.523686 |
| C22 | H43 | 1.081990 |
| C22 | C24 | 1.382023 |
| C23 | C26 | 1.513886 |
| C23 | H42 | 1.094429 |
| C23 | H41 | 1.094848 |
| C25 | H45 | 1.094190 |
| C25 | H44 | 1.094505 |
| C25 | C27 | 1.521341 |
| C26 | H47 | 1.090783 |
| C26 | H46 | 1.089627 |
| C27 | H49 | 1.091355 |
| C27 | H50 | 1.092038 |
| C27 | H48 | 1.092172 |
| C28 | H51 | 1.092328 |
| C28 | H52 | 1.094837 |
| C28 | C29 | 1.515585 |
Solvation input
| CPCM Dielectric | -0.03705626Eh |
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 | -1805.21602248 | Eh |
| Nuclear Repulsion | 3133.15258219 | Eh |
| Electronic Energy | -4938.36860467 | Eh |
| One Electron Energy | -8704.00151936 | Eh |
| Two Electron Energy | 3765.63291469 | Eh |
| Potential Energy | -3604.16478657 | Eh |
| Kinetic Energy | 1798.94876408 | Eh |
| Virial Ratio | 2.00348384 | |
| Dispersion correction | -0.032009148 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.48386 | 33.73650 | -1.74736 |
| y | -41.47536 | 40.41143 | -1.06393 |
| z | -1.69978 | 1.75214 | 0.05236 |
| μ [Debye] | 5.20166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21602248 | Eh |
| Final Single Point Energy | -1805.24803163 | |
| CPCM Dielectric | -0.03705626 | Eh |
| Nuclear Repulsion | 3133.15258219 | Eh |
| Dispersion correction | -0.032009148 | Eh |
Report data
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