GENERAL INFO
| Title: | flumiclorac-pentyl_CONF259_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363960 |
| 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 | 1.721795 |
| F2 | C19 | 1.335320 |
| O3 | C15 | 1.202794 |
| O4 | C16 | 1.201980 |
| O5 | C28 | 1.404609 |
| O5 | C20 | 1.344143 |
| O6 | C29 | 1.313131 |
| O6 | C26 | 1.441966 |
| O7 | C29 | 1.205088 |
| N8 | C17 | 1.403038 |
| N8 | C16 | 1.393327 |
| N8 | C15 | 1.394674 |
| C9 | H31 | 1.090959 |
| C9 | H30 | 1.093665 |
| C9 | C10 | 1.527660 |
| C9 | C11 | 1.530110 |
| C10 | H32 | 1.093701 |
| C10 | H33 | 1.090908 |
| C10 | C12 | 1.530187 |
| C11 | H35 | 1.094693 |
| C11 | H34 | 1.092644 |
| C11 | C13 | 1.483140 |
| C12 | C14 | 1.483344 |
| C12 | H36 | 1.092569 |
| C12 | H37 | 1.094694 |
| C13 | C15 | 1.482199 |
| C13 | C14 | 1.333706 |
| C14 | C16 | 1.484755 |
| C17 | C19 | 1.383500 |
| C17 | C18 | 1.389020 |
| C18 | H38 | 1.081516 |
| C18 | C20 | 1.387032 |
| C19 | C22 | 1.379033 |
| C20 | C24 | 1.396763 |
| C21 | C23 | 1.523498 |
| C21 | C25 | 1.523426 |
| C21 | H39 | 1.094195 |
| C21 | H40 | 1.095326 |
| C22 | H43 | 1.081992 |
| C22 | C24 | 1.382246 |
| C23 | H41 | 1.093454 |
| C23 | C26 | 1.513843 |
| C23 | H42 | 1.094690 |
| C25 | H44 | 1.094298 |
| C25 | H45 | 1.094512 |
| C25 | C27 | 1.520696 |
| C26 | H46 | 1.089822 |
| C26 | H47 | 1.090882 |
| C27 | H49 | 1.091014 |
| C27 | H50 | 1.091829 |
| C27 | H48 | 1.091871 |
| C28 | H52 | 1.091455 |
| C28 | H51 | 1.095221 |
| C28 | C29 | 1.517018 |
Solvation input
| CPCM Dielectric | -0.03610377Eh |
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 | -1805.21654820 | Eh |
| Nuclear Repulsion | 2998.17381809 | Eh |
| Electronic Energy | -4803.39036630 | Eh |
| One Electron Energy | -8434.73313064 | Eh |
| Two Electron Energy | 3631.34276434 | Eh |
| Potential Energy | -3604.17541869 | Eh |
| Kinetic Energy | 1798.95887048 | Eh |
| Virial Ratio | 2.00347850 | |
| Dispersion correction | -0.026406972 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.47875 | 0.74748 | -1.73127 |
| y | -36.83640 | 35.80620 | -1.03020 |
| z | -23.87457 | 23.49004 | -0.38453 |
| μ [Debye] | 5.21314 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2165482 | Eh |
| Final Single Point Energy | -1805.24295518 | |
| CPCM Dielectric | -0.03610377 | Eh |
| Nuclear Repulsion | 2998.17381809 | Eh |
| Dispersion correction | -0.026406972 | Eh |
Report data
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