GENERAL INFO
| Title: | flumiclorac-pentyl_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363927 |
| 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 | 1.722070 |
| F2 | C19 | 1.335222 |
| O3 | C15 | 1.202951 |
| O4 | C16 | 1.202421 |
| O5 | C28 | 1.404813 |
| O5 | C20 | 1.344366 |
| O6 | C29 | 1.315674 |
| O6 | C26 | 1.441473 |
| O7 | C29 | 1.205132 |
| N8 | C16 | 1.393078 |
| N8 | C15 | 1.393431 |
| N8 | C17 | 1.403250 |
| C9 | H30 | 1.094043 |
| C9 | H31 | 1.090732 |
| C9 | C10 | 1.528155 |
| C9 | C11 | 1.529340 |
| C10 | C12 | 1.530037 |
| C10 | H33 | 1.090873 |
| C10 | H32 | 1.093697 |
| C11 | C13 | 1.483113 |
| C11 | H35 | 1.094971 |
| C11 | H34 | 1.092881 |
| C12 | C14 | 1.482636 |
| C12 | H36 | 1.092625 |
| C12 | H37 | 1.094931 |
| C13 | C15 | 1.482680 |
| C13 | C14 | 1.333852 |
| C14 | C16 | 1.483793 |
| C17 | C18 | 1.388873 |
| C17 | C19 | 1.382029 |
| C18 | C20 | 1.387342 |
| C18 | H38 | 1.081247 |
| C19 | C22 | 1.379247 |
| C20 | C24 | 1.397757 |
| C21 | H40 | 1.095126 |
| C21 | C23 | 1.523960 |
| C21 | H39 | 1.094990 |
| C21 | C25 | 1.523961 |
| C22 | H43 | 1.081894 |
| C22 | C24 | 1.382057 |
| C23 | C26 | 1.516439 |
| C23 | H41 | 1.094276 |
| C23 | H42 | 1.093849 |
| C25 | H44 | 1.094950 |
| C25 | H45 | 1.093951 |
| C25 | C27 | 1.520735 |
| C26 | H46 | 1.091224 |
| C26 | H47 | 1.089409 |
| C27 | H49 | 1.091306 |
| C27 | H48 | 1.091934 |
| C27 | H50 | 1.091860 |
| C28 | H51 | 1.095138 |
| C28 | C29 | 1.516445 |
| C28 | H52 | 1.092075 |
Solvation input
| CPCM Dielectric | -0.03604321Eh |
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 | -1805.21621402 | Eh |
| Nuclear Repulsion | 3101.92498711 | Eh |
| Electronic Energy | -4907.14120113 | Eh |
| One Electron Energy | -8641.42006726 | Eh |
| Two Electron Energy | 3734.27886613 | Eh |
| Potential Energy | -3604.16612363 | Eh |
| Kinetic Energy | 1798.94990961 | Eh |
| Virial Ratio | 2.00348331 | |
| Dispersion correction | -0.030129715 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.69093 | 32.00715 | -1.68378 |
| y | -41.12874 | 40.08578 | -1.04295 |
| z | -27.38182 | 26.56210 | -0.81972 |
| μ [Debye] | 5.44847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21621402 | Eh |
| Final Single Point Energy | -1805.24634373 | |
| CPCM Dielectric | -0.03604321 | Eh |
| Nuclear Repulsion | 3101.92498711 | Eh |
| Dispersion correction | -0.030129715 | Eh |
Report data
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