GENERAL INFO
| Title: | flumiclorac-pentyl_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363976 |
| 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 | 1.721736 |
| F2 | C19 | 1.335118 |
| O3 | C15 | 1.201899 |
| O4 | C16 | 1.202754 |
| O5 | C20 | 1.346639 |
| O5 | C28 | 1.407143 |
| O6 | C29 | 1.316115 |
| O6 | C26 | 1.441146 |
| O7 | C29 | 1.204735 |
| N8 | C17 | 1.403408 |
| N8 | C15 | 1.395122 |
| N8 | C16 | 1.393331 |
| C9 | H30 | 1.090914 |
| C9 | C11 | 1.529814 |
| C9 | C10 | 1.528297 |
| C9 | H31 | 1.093846 |
| C10 | C12 | 1.529781 |
| C10 | H32 | 1.090930 |
| C10 | H33 | 1.093787 |
| C11 | H35 | 1.092675 |
| C11 | C13 | 1.483104 |
| C11 | H34 | 1.094943 |
| C12 | C14 | 1.483318 |
| C12 | H36 | 1.095140 |
| C12 | H37 | 1.092666 |
| C13 | C15 | 1.482576 |
| C13 | C14 | 1.333381 |
| C14 | C16 | 1.483396 |
| C17 | C18 | 1.389287 |
| C17 | C19 | 1.383679 |
| C18 | C20 | 1.388471 |
| C18 | H38 | 1.082154 |
| C19 | C22 | 1.378891 |
| C20 | C24 | 1.396436 |
| C21 | H40 | 1.092298 |
| C21 | H39 | 1.096137 |
| C21 | C25 | 1.525599 |
| C21 | C23 | 1.524717 |
| C22 | H43 | 1.082109 |
| C22 | C24 | 1.382304 |
| C23 | C26 | 1.515488 |
| C23 | H42 | 1.093922 |
| C23 | H41 | 1.093914 |
| C25 | C27 | 1.522013 |
| C25 | H45 | 1.093669 |
| C25 | H44 | 1.094016 |
| C26 | H47 | 1.090192 |
| C26 | H46 | 1.090490 |
| C27 | H49 | 1.092635 |
| C27 | H48 | 1.091481 |
| C27 | H50 | 1.091505 |
| C28 | C29 | 1.518564 |
| C28 | H52 | 1.092927 |
| C28 | H51 | 1.092773 |
Solvation input
| CPCM Dielectric | -0.03667145Eh |
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 | -1805.21455215 | Eh |
| Nuclear Repulsion | 3139.58908075 | Eh |
| Electronic Energy | -4944.80363290 | Eh |
| One Electron Energy | -8717.74966997 | Eh |
| Two Electron Energy | 3772.94603707 | Eh |
| Potential Energy | -3604.15815186 | Eh |
| Kinetic Energy | 1798.94359971 | Eh |
| Virial Ratio | 2.00348591 | |
| Dispersion correction | -0.031595284 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.14097 | 21.63173 | -1.50924 |
| y | -23.77552 | 23.08550 | -0.69001 |
| z | -21.94112 | 21.66225 | -0.27887 |
| μ [Debye] | 4.27725 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21455215 | Eh |
| Final Single Point Energy | -1805.24614743 | |
| CPCM Dielectric | -0.03667145 | Eh |
| Nuclear Repulsion | 3139.58908075 | Eh |
| Dispersion correction | -0.031595284 | Eh |
Report data
This HTML file
