GENERAL INFO
| Title: | flumiclorac-pentyl_CONF312_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363942 |
| 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 | 1.721341 |
| F2 | C19 | 1.335565 |
| O3 | C15 | 1.202055 |
| O4 | C16 | 1.202756 |
| O5 | C20 | 1.344564 |
| O5 | C28 | 1.405148 |
| O6 | C26 | 1.440051 |
| O6 | C29 | 1.312336 |
| O7 | C29 | 1.204991 |
| N8 | C17 | 1.402602 |
| N8 | C15 | 1.392983 |
| N8 | C16 | 1.393691 |
| C9 | C10 | 1.528221 |
| C9 | H30 | 1.093690 |
| C9 | H31 | 1.090803 |
| C9 | C11 | 1.530045 |
| C10 | C12 | 1.529755 |
| C10 | H33 | 1.090831 |
| C10 | H32 | 1.093771 |
| C11 | C13 | 1.482962 |
| C11 | H34 | 1.092607 |
| C11 | H35 | 1.094985 |
| C12 | H37 | 1.094924 |
| C12 | C14 | 1.483219 |
| C12 | H36 | 1.092615 |
| C13 | C14 | 1.333536 |
| C13 | C15 | 1.484015 |
| C14 | C16 | 1.482918 |
| C17 | C18 | 1.388591 |
| C17 | C19 | 1.382678 |
| C18 | H38 | 1.082067 |
| C18 | C20 | 1.387537 |
| C19 | C22 | 1.379005 |
| C20 | C24 | 1.396799 |
| C21 | H40 | 1.095685 |
| C21 | C23 | 1.524579 |
| C21 | C25 | 1.526213 |
| C21 | H39 | 1.093336 |
| C22 | H43 | 1.082026 |
| C22 | C24 | 1.382532 |
| C23 | H41 | 1.094986 |
| C23 | H42 | 1.093076 |
| C23 | C26 | 1.510687 |
| C25 | H44 | 1.093351 |
| C25 | C27 | 1.522309 |
| C25 | H45 | 1.094458 |
| C26 | H47 | 1.091852 |
| C26 | H46 | 1.092743 |
| C27 | H49 | 1.092474 |
| C27 | H50 | 1.091204 |
| C27 | H48 | 1.090902 |
| C28 | C29 | 1.516901 |
| C28 | H51 | 1.092303 |
| C28 | H52 | 1.094502 |
Solvation input
| CPCM Dielectric | -0.03600181Eh |
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 | -1805.21658360 | Eh |
| Nuclear Repulsion | 3040.41256887 | Eh |
| Electronic Energy | -4845.62915247 | Eh |
| One Electron Energy | -8519.18332149 | Eh |
| Two Electron Energy | 3673.55416902 | Eh |
| Potential Energy | -3604.17868769 | Eh |
| Kinetic Energy | 1798.96210409 | Eh |
| Virial Ratio | 2.00347672 | |
| Dispersion correction | -0.027288818 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.70381 | 4.24347 | -1.46035 |
| y | 37.70098 | -36.76189 | 0.93909 |
| z | 11.17122 | -10.60968 | 0.56154 |
| μ [Debye] | 4.63823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2165836 | Eh |
| Final Single Point Energy | -1805.24387242 | |
| CPCM Dielectric | -0.03600181 | Eh |
| Nuclear Repulsion | 3040.41256887 | Eh |
| Dispersion correction | -0.027288818 | Eh |
Report data
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