GENERAL INFO
| Title: | flumiclorac-pentyl_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364010 |
| 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 | 1.721468 |
| F2 | C19 | 1.335381 |
| O3 | C15 | 1.202412 |
| O4 | C16 | 1.202558 |
| O5 | C20 | 1.344109 |
| O5 | C28 | 1.404186 |
| O6 | C29 | 1.314610 |
| O6 | C26 | 1.443702 |
| O7 | C29 | 1.205504 |
| N8 | C17 | 1.402766 |
| N8 | C15 | 1.393054 |
| N8 | C16 | 1.393267 |
| C9 | C10 | 1.527993 |
| C9 | C11 | 1.529717 |
| C9 | H31 | 1.090861 |
| C9 | H30 | 1.093828 |
| C10 | H32 | 1.094501 |
| C10 | H33 | 1.090940 |
| C10 | C12 | 1.529280 |
| C11 | H35 | 1.095183 |
| C11 | H34 | 1.092761 |
| C11 | C13 | 1.482848 |
| C12 | C14 | 1.482971 |
| C12 | H37 | 1.094918 |
| C12 | H36 | 1.092679 |
| C13 | C15 | 1.483869 |
| C13 | C14 | 1.333448 |
| C14 | C16 | 1.482341 |
| C17 | C19 | 1.381696 |
| C17 | C18 | 1.389580 |
| C18 | H38 | 1.081790 |
| C18 | C20 | 1.386694 |
| C19 | C22 | 1.379795 |
| C20 | C24 | 1.397979 |
| C21 | C23 | 1.525174 |
| C21 | H39 | 1.093822 |
| C21 | H40 | 1.093549 |
| C21 | C25 | 1.523502 |
| C22 | C24 | 1.381954 |
| C22 | H43 | 1.081992 |
| C23 | H41 | 1.093418 |
| C23 | H42 | 1.094522 |
| C23 | C26 | 1.514638 |
| C25 | H44 | 1.094490 |
| C25 | C27 | 1.522060 |
| C25 | H45 | 1.093014 |
| C26 | H46 | 1.089063 |
| C26 | H47 | 1.090513 |
| C27 | H48 | 1.091183 |
| C27 | H50 | 1.092543 |
| C27 | H49 | 1.092230 |
| C28 | C29 | 1.516945 |
| C28 | H52 | 1.092556 |
| C28 | H51 | 1.094189 |
Solvation input
| CPCM Dielectric | -0.03635721Eh |
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 | -1805.21512184 | Eh |
| Nuclear Repulsion | 3146.20809971 | Eh |
| Electronic Energy | -4951.42322155 | Eh |
| One Electron Energy | -8730.26846077 | Eh |
| Two Electron Energy | 3778.84523922 | Eh |
| Potential Energy | -3604.16881942 | Eh |
| Kinetic Energy | 1798.95369759 | Eh |
| Virial Ratio | 2.00348059 | |
| Dispersion correction | -0.032651191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.97741 | 28.55798 | -1.41942 |
| y | -33.44830 | 32.61340 | -0.83491 |
| z | -28.03292 | 27.01684 | -1.01608 |
| μ [Debye] | 4.91839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21512184 | Eh |
| Final Single Point Energy | -1805.24777303 | |
| CPCM Dielectric | -0.03635721 | Eh |
| Nuclear Repulsion | 3146.20809971 | Eh |
| Dispersion correction | -0.032651191 | Eh |
Report data
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