GENERAL INFO
| Title: | flumiclorac-pentyl_CONF167_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364005 |
| 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 | 1.722279 |
| F2 | C19 | 1.334936 |
| O3 | C15 | 1.202268 |
| O4 | C16 | 1.202869 |
| O5 | C20 | 1.344663 |
| O5 | C28 | 1.405355 |
| O6 | C29 | 1.314998 |
| O6 | C26 | 1.441482 |
| O7 | C29 | 1.204984 |
| N8 | C17 | 1.403914 |
| N8 | C16 | 1.393051 |
| N8 | C15 | 1.393558 |
| C9 | H31 | 1.090927 |
| C9 | H30 | 1.093832 |
| C9 | C10 | 1.527848 |
| C9 | C11 | 1.530190 |
| C10 | H33 | 1.091003 |
| C10 | C12 | 1.529838 |
| C10 | H32 | 1.093716 |
| C11 | C13 | 1.483307 |
| C11 | H35 | 1.094894 |
| C11 | H34 | 1.092723 |
| C12 | H37 | 1.095047 |
| C12 | H36 | 1.092650 |
| C12 | C14 | 1.483125 |
| C13 | C15 | 1.483861 |
| C13 | C14 | 1.333723 |
| C14 | C16 | 1.483076 |
| C17 | C19 | 1.382415 |
| C17 | C18 | 1.389575 |
| C18 | C20 | 1.387399 |
| C18 | H38 | 1.081794 |
| C19 | C22 | 1.379591 |
| C20 | C24 | 1.397480 |
| C21 | C25 | 1.524166 |
| C21 | H40 | 1.095360 |
| C21 | C23 | 1.525688 |
| C21 | H39 | 1.094068 |
| C22 | H43 | 1.081945 |
| C22 | C24 | 1.381725 |
| C23 | H41 | 1.092604 |
| C23 | C26 | 1.517100 |
| C23 | H42 | 1.094571 |
| C25 | H45 | 1.093532 |
| C25 | H44 | 1.094653 |
| C25 | C27 | 1.520638 |
| C26 | H47 | 1.090075 |
| C26 | H46 | 1.089641 |
| C27 | H48 | 1.091915 |
| C27 | H49 | 1.092054 |
| C27 | H50 | 1.091096 |
| C28 | C29 | 1.517486 |
| C28 | H51 | 1.092385 |
| C28 | H52 | 1.094497 |
Solvation input
| CPCM Dielectric | -0.03590896Eh |
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 | -1805.21475806 | Eh |
| Nuclear Repulsion | 3086.15042787 | Eh |
| Electronic Energy | -4891.36518593 | Eh |
| One Electron Energy | -8610.12517214 | Eh |
| Two Electron Energy | 3718.75998621 | Eh |
| Potential Energy | -3604.16969100 | Eh |
| Kinetic Energy | 1798.95493295 | Eh |
| Virial Ratio | 2.00347970 | |
| Dispersion correction | -0.029079490 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.14053 | 28.50426 | -1.63627 |
| y | -47.97209 | 46.87267 | -1.09942 |
| z | -7.62478 | 7.32490 | -0.29988 |
| μ [Debye] | 5.06834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21475806 | Eh |
| Final Single Point Energy | -1805.24383755 | |
| CPCM Dielectric | -0.03590896 | Eh |
| Nuclear Repulsion | 3086.15042787 | Eh |
| Dispersion correction | -0.029079490 | Eh |
Report data
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