GENERAL INFO
| Title: | flumiclorac-pentyl_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364020 |
| 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 | 1.721455 |
| F2 | C19 | 1.334771 |
| O3 | C15 | 1.201811 |
| O4 | C16 | 1.202359 |
| O5 | C28 | 1.404816 |
| O5 | C20 | 1.345452 |
| O6 | C26 | 1.439802 |
| O6 | C29 | 1.318912 |
| O7 | C29 | 1.202677 |
| N8 | C16 | 1.394540 |
| N8 | C15 | 1.395538 |
| N8 | C17 | 1.403806 |
| C9 | H30 | 1.094375 |
| C9 | C10 | 1.528304 |
| C9 | H31 | 1.090996 |
| C9 | C11 | 1.529573 |
| C10 | C12 | 1.530410 |
| C10 | H33 | 1.090934 |
| C10 | H32 | 1.093786 |
| C11 | C13 | 1.483413 |
| C11 | H35 | 1.094989 |
| C11 | H34 | 1.092081 |
| C12 | H36 | 1.092901 |
| C12 | H37 | 1.095416 |
| C12 | C14 | 1.482972 |
| C13 | C15 | 1.483778 |
| C13 | C14 | 1.333484 |
| C14 | C16 | 1.482881 |
| C17 | C18 | 1.389950 |
| C17 | C19 | 1.382573 |
| C18 | H38 | 1.080595 |
| C18 | C20 | 1.387349 |
| C19 | C22 | 1.380061 |
| C20 | C24 | 1.397468 |
| C21 | H40 | 1.095533 |
| C21 | C23 | 1.524478 |
| C21 | H39 | 1.094620 |
| C21 | C25 | 1.526430 |
| C22 | C24 | 1.381429 |
| C22 | H43 | 1.081916 |
| C23 | C26 | 1.517295 |
| C23 | H42 | 1.092671 |
| C23 | H41 | 1.094789 |
| C25 | C27 | 1.522183 |
| C25 | H44 | 1.093526 |
| C25 | H45 | 1.095562 |
| C26 | H46 | 1.089709 |
| C26 | H47 | 1.091781 |
| C27 | H49 | 1.092932 |
| C27 | H48 | 1.091571 |
| C27 | H50 | 1.091645 |
| C28 | H51 | 1.093954 |
| C28 | H52 | 1.092494 |
| C28 | C29 | 1.518036 |
Solvation input
| CPCM Dielectric | -0.03920033Eh |
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 | -1805.21460425 | Eh |
| Nuclear Repulsion | 3114.45311529 | Eh |
| Electronic Energy | -4919.66771954 | Eh |
| One Electron Energy | -8666.63617538 | Eh |
| Two Electron Energy | 3746.96845584 | Eh |
| Potential Energy | -3604.15503757 | Eh |
| Kinetic Energy | 1798.94043331 | Eh |
| Virial Ratio | 2.00348770 | |
| Dispersion correction | -0.031139006 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.63670 | 33.26159 | -2.37511 |
| y | -46.13286 | 43.45559 | -2.67727 |
| z | -23.67346 | 23.89639 | 0.22293 |
| μ [Debye] | 9.11461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21460425 | Eh |
| Final Single Point Energy | -1805.24574326 | |
| CPCM Dielectric | -0.03920033 | Eh |
| Nuclear Repulsion | 3114.45311529 | Eh |
| Dispersion correction | -0.031139006 | Eh |
Report data
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