GENERAL INFO
| Title: | flumiclorac-pentyl_CONF386_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363915 |
| 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 | 1.721319 |
| F2 | C19 | 1.335472 |
| O3 | C15 | 1.201802 |
| O4 | C16 | 1.203080 |
| O5 | C28 | 1.405241 |
| O5 | C20 | 1.345727 |
| O6 | C26 | 1.440933 |
| O6 | C29 | 1.316043 |
| O7 | C29 | 1.202970 |
| N8 | C16 | 1.395338 |
| N8 | C15 | 1.393853 |
| N8 | C17 | 1.401769 |
| C9 | C11 | 1.529926 |
| C9 | H31 | 1.090862 |
| C9 | H30 | 1.093780 |
| C9 | C10 | 1.528017 |
| C10 | C12 | 1.529487 |
| C10 | H32 | 1.093825 |
| C10 | H33 | 1.090917 |
| C11 | H35 | 1.095011 |
| C11 | H34 | 1.092551 |
| C11 | C13 | 1.482531 |
| C12 | C14 | 1.482624 |
| C12 | H37 | 1.095577 |
| C12 | H36 | 1.092561 |
| C13 | C14 | 1.333597 |
| C13 | C15 | 1.484007 |
| C14 | C16 | 1.481255 |
| C17 | C19 | 1.382904 |
| C17 | C18 | 1.388680 |
| C18 | C20 | 1.386524 |
| C18 | H38 | 1.080962 |
| C19 | C22 | 1.380127 |
| C20 | C24 | 1.396380 |
| C21 | C25 | 1.522891 |
| C21 | H39 | 1.094137 |
| C21 | C23 | 1.523618 |
| C21 | H40 | 1.095020 |
| C22 | H43 | 1.081994 |
| C22 | C24 | 1.382669 |
| C23 | H42 | 1.094079 |
| C23 | H41 | 1.094461 |
| C23 | C26 | 1.510731 |
| C25 | H44 | 1.094552 |
| C25 | H45 | 1.094383 |
| C25 | C27 | 1.520322 |
| C26 | H47 | 1.092507 |
| C26 | H46 | 1.092153 |
| C27 | H48 | 1.091990 |
| C27 | H50 | 1.092509 |
| C27 | H49 | 1.091069 |
| C28 | H51 | 1.092783 |
| C28 | H52 | 1.093807 |
| C28 | C29 | 1.519421 |
Solvation input
| CPCM Dielectric | -0.03937613Eh |
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 | -1805.21729938 | Eh |
| Nuclear Repulsion | 3054.66728212 | Eh |
| Electronic Energy | -4859.88458150 | Eh |
| One Electron Energy | -8547.81893556 | Eh |
| Two Electron Energy | 3687.93435406 | Eh |
| Potential Energy | -3604.18223034 | Eh |
| Kinetic Energy | 1798.96493096 | Eh |
| Virial Ratio | 2.00347554 | |
| Dispersion correction | -0.028053799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.04983 | 27.32768 | -1.72215 |
| y | -44.70876 | 42.86873 | -1.84003 |
| z | -42.67988 | 40.03838 | -2.64151 |
| μ [Debye] | 9.27985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21729938 | Eh |
| Final Single Point Energy | -1805.24535318 | |
| CPCM Dielectric | -0.03937613 | Eh |
| Nuclear Repulsion | 3054.66728212 | Eh |
| Dispersion correction | -0.028053799 | Eh |
Report data
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