GENERAL INFO
| Title: | flumiclorac-pentyl_CONF1407_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364017 |
| 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 | 1.722399 |
| F2 | C19 | 1.335365 |
| O3 | C15 | 1.201966 |
| O4 | C16 | 1.202536 |
| O5 | C20 | 1.344103 |
| O5 | C28 | 1.402663 |
| O6 | C26 | 1.440324 |
| O6 | C29 | 1.316914 |
| O7 | C29 | 1.202830 |
| N8 | C15 | 1.393952 |
| N8 | C17 | 1.403024 |
| N8 | C16 | 1.393831 |
| C9 | H30 | 1.093742 |
| C9 | C10 | 1.527810 |
| C9 | H31 | 1.090978 |
| C9 | C11 | 1.530258 |
| C10 | H33 | 1.091043 |
| C10 | C12 | 1.529675 |
| C10 | H32 | 1.093864 |
| C11 | C13 | 1.483355 |
| C11 | H34 | 1.092532 |
| C11 | H35 | 1.095018 |
| C12 | H37 | 1.095034 |
| C12 | C14 | 1.483103 |
| C12 | H36 | 1.092537 |
| C13 | C15 | 1.483608 |
| C13 | C14 | 1.333806 |
| C14 | C16 | 1.482722 |
| C17 | C18 | 1.389982 |
| C17 | C19 | 1.383020 |
| C18 | H38 | 1.081404 |
| C18 | C20 | 1.388080 |
| C19 | C22 | 1.379099 |
| C20 | C24 | 1.397822 |
| C21 | H39 | 1.095363 |
| C21 | C23 | 1.526353 |
| C21 | H40 | 1.093823 |
| C21 | C25 | 1.524641 |
| C22 | H43 | 1.081955 |
| C22 | C24 | 1.381650 |
| C23 | C26 | 1.512701 |
| C23 | H41 | 1.094059 |
| C23 | H42 | 1.093324 |
| C25 | H45 | 1.094661 |
| C25 | H44 | 1.093622 |
| C25 | C27 | 1.520584 |
| C26 | H47 | 1.093216 |
| C26 | H46 | 1.091547 |
| C27 | H49 | 1.092102 |
| C27 | H48 | 1.092049 |
| C27 | H50 | 1.091007 |
| C28 | C29 | 1.514023 |
| C28 | H51 | 1.095099 |
| C28 | H52 | 1.092738 |
Solvation input
| CPCM Dielectric | -0.03982920Eh |
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 | -1805.21781015 | Eh |
| Nuclear Repulsion | 2906.42007821 | Eh |
| Electronic Energy | -4711.63788836 | Eh |
| One Electron Energy | -8251.06449376 | Eh |
| Two Electron Energy | 3539.42660540 | Eh |
| Potential Energy | -3604.16776157 | Eh |
| Kinetic Energy | 1798.94995142 | Eh |
| Virial Ratio | 2.00348418 | |
| Dispersion correction | -0.024240333 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.08815 | 9.47627 | -1.61188 |
| y | -57.02344 | 53.99362 | -3.02982 |
| z | -40.47493 | 39.99522 | -0.47971 |
| μ [Debye] | 8.80802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21781015 | Eh |
| Final Single Point Energy | -1805.24205049 | |
| CPCM Dielectric | -0.0398292 | Eh |
| Nuclear Repulsion | 2906.42007821 | Eh |
| Dispersion correction | -0.024240333 | Eh |
Report data
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