GENERAL INFO
| Title: | flumiclorac-pentyl_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363949 |
| 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 | 1.721830 |
| F2 | C19 | 1.335453 |
| O3 | C15 | 1.202737 |
| O4 | C16 | 1.202453 |
| O5 | C20 | 1.343713 |
| O5 | C28 | 1.404330 |
| O6 | C29 | 1.314181 |
| O6 | C26 | 1.441360 |
| O7 | C29 | 1.205208 |
| N8 | C16 | 1.393366 |
| N8 | C15 | 1.394019 |
| N8 | C17 | 1.403085 |
| C9 | C10 | 1.528032 |
| C9 | H31 | 1.090955 |
| C9 | H30 | 1.093949 |
| C9 | C11 | 1.530028 |
| C10 | H32 | 1.093798 |
| C10 | H33 | 1.090881 |
| C10 | C12 | 1.529820 |
| C11 | C13 | 1.482800 |
| C11 | H35 | 1.094912 |
| C11 | H34 | 1.092816 |
| C12 | H37 | 1.095370 |
| C12 | C14 | 1.482807 |
| C12 | H36 | 1.092615 |
| C13 | C15 | 1.482838 |
| C13 | C14 | 1.333378 |
| C14 | C16 | 1.484115 |
| C17 | C19 | 1.382937 |
| C17 | C18 | 1.389154 |
| C18 | C20 | 1.387889 |
| C18 | H38 | 1.081243 |
| C19 | C22 | 1.378260 |
| C20 | C24 | 1.397616 |
| C21 | H40 | 1.094672 |
| C21 | C23 | 1.523871 |
| C21 | H39 | 1.094068 |
| C21 | C25 | 1.523266 |
| C22 | H43 | 1.081909 |
| C22 | C24 | 1.381767 |
| C23 | H41 | 1.094759 |
| C23 | C26 | 1.515105 |
| C23 | H42 | 1.094727 |
| C25 | H44 | 1.093512 |
| C25 | H45 | 1.094287 |
| C25 | C27 | 1.520223 |
| C26 | H47 | 1.089435 |
| C26 | H46 | 1.090883 |
| C27 | H48 | 1.091264 |
| C27 | H50 | 1.092435 |
| C27 | H49 | 1.092057 |
| C28 | H51 | 1.095569 |
| C28 | C29 | 1.516222 |
| C28 | H52 | 1.091552 |
Solvation input
| CPCM Dielectric | -0.03737385Eh |
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 | -1805.21535150 | Eh |
| Nuclear Repulsion | 3151.41721763 | Eh |
| Electronic Energy | -4956.63256912 | Eh |
| One Electron Energy | -8740.34363365 | Eh |
| Two Electron Energy | 3783.71106452 | Eh |
| Potential Energy | -3604.17083831 | Eh |
| Kinetic Energy | 1798.95548681 | Eh |
| Virial Ratio | 2.00347972 | |
| Dispersion correction | -0.033126180 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.04869 | 33.18859 | -1.86010 |
| y | -40.46652 | 39.52349 | -0.94303 |
| z | -14.64229 | 13.84743 | -0.79486 |
| μ [Debye] | 5.67287 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2153515 | Eh |
| Final Single Point Energy | -1805.24847768 | |
| CPCM Dielectric | -0.03737385 | Eh |
| Nuclear Repulsion | 3151.41721763 | Eh |
| Dispersion correction | -0.033126180 | Eh |
Report data
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