GENERAL INFO
| Title: | flumiclorac-pentyl_CONF228_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363974 |
| 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 | 1.722066 |
| F2 | C19 | 1.335587 |
| O3 | C15 | 1.202120 |
| O4 | C16 | 1.203159 |
| O5 | C28 | 1.405583 |
| O5 | C20 | 1.344661 |
| O6 | C29 | 1.312781 |
| O6 | C26 | 1.439265 |
| O7 | C29 | 1.205560 |
| N8 | C15 | 1.393611 |
| N8 | C17 | 1.403308 |
| N8 | C16 | 1.393357 |
| C9 | H30 | 1.090740 |
| C9 | H31 | 1.093728 |
| C9 | C11 | 1.529782 |
| C9 | C10 | 1.527906 |
| C10 | C12 | 1.529908 |
| C10 | H32 | 1.090941 |
| C10 | H33 | 1.093875 |
| C11 | C13 | 1.482505 |
| C11 | H34 | 1.095039 |
| C11 | H35 | 1.092798 |
| C12 | C14 | 1.482865 |
| C12 | H37 | 1.092779 |
| C12 | H36 | 1.094941 |
| C13 | C14 | 1.333617 |
| C13 | C15 | 1.483016 |
| C14 | C16 | 1.482420 |
| C17 | C19 | 1.383961 |
| C17 | C18 | 1.388502 |
| C18 | H38 | 1.082241 |
| C18 | C20 | 1.388499 |
| C19 | C22 | 1.378238 |
| C20 | C24 | 1.396642 |
| C21 | H40 | 1.095276 |
| C21 | C23 | 1.523674 |
| C21 | C25 | 1.523204 |
| C21 | H39 | 1.095166 |
| C22 | H43 | 1.082086 |
| C22 | C24 | 1.382843 |
| C23 | C26 | 1.513075 |
| C23 | H41 | 1.093742 |
| C23 | H42 | 1.093851 |
| C25 | H44 | 1.094205 |
| C25 | C27 | 1.520617 |
| C25 | H45 | 1.094559 |
| C26 | H47 | 1.092196 |
| C26 | H46 | 1.092530 |
| C27 | H48 | 1.091204 |
| C27 | H49 | 1.092107 |
| C27 | H50 | 1.092192 |
| C28 | H51 | 1.091796 |
| C28 | H52 | 1.095100 |
| C28 | C29 | 1.516376 |
Solvation input
| CPCM Dielectric | -0.03559707Eh |
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 | -1805.21581184 | Eh |
| Nuclear Repulsion | 3075.53037800 | Eh |
| Electronic Energy | -4880.74618984 | Eh |
| One Electron Energy | -8589.26073571 | Eh |
| Two Electron Energy | 3708.51454587 | Eh |
| Potential Energy | -3604.17217289 | Eh |
| Kinetic Energy | 1798.95636106 | Eh |
| Virial Ratio | 2.00347949 | |
| Dispersion correction | -0.028321697 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.25705 | 24.38741 | -1.86964 |
| y | 39.06489 | -38.21392 | 0.85097 |
| z | -14.85533 | 14.63172 | -0.22362 |
| μ [Debye] | 5.25220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21581184 | Eh |
| Final Single Point Energy | -1805.24413353 | |
| CPCM Dielectric | -0.03559707 | Eh |
| Nuclear Repulsion | 3075.530378 | Eh |
| Dispersion correction | -0.028321697 | Eh |
Report data
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