GENERAL INFO
| Title: | carfentrazone-ethyl_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364451 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.801733 |
| Cl2 | C18 | 1.729119 |
| F3 | C20 | 1.331282 |
| F4 | C22 | 1.351631 |
| F5 | C22 | 1.350134 |
| O6 | C25 | 1.442559 |
| O6 | C24 | 1.315918 |
| O7 | C17 | 1.209907 |
| O8 | C24 | 1.203854 |
| N9 | C14 | 1.400524 |
| N9 | C17 | 1.365302 |
| N9 | N11 | 1.365081 |
| N10 | C22 | 1.414704 |
| N10 | C17 | 1.389444 |
| N10 | C19 | 1.382345 |
| N11 | C19 | 1.281908 |
| C12 | C13 | 1.504840 |
| C12 | C15 | 1.389111 |
| C12 | C18 | 1.394421 |
| C13 | H28 | 1.089598 |
| C13 | C16 | 1.525112 |
| C13 | H27 | 1.091586 |
| C14 | C20 | 1.386407 |
| C14 | C15 | 1.387415 |
| C15 | H29 | 1.082423 |
| C16 | H30 | 1.087444 |
| C16 | C24 | 1.517103 |
| C18 | C21 | 1.384327 |
| C19 | C23 | 1.478288 |
| C20 | C21 | 1.378239 |
| C21 | H31 | 1.082020 |
| C22 | H32 | 1.088617 |
| C23 | H34 | 1.089659 |
| C23 | H33 | 1.087563 |
| C23 | H35 | 1.089702 |
| C25 | H37 | 1.091057 |
| C25 | C26 | 1.510222 |
| C25 | H36 | 1.088570 |
| C26 | H38 | 1.089121 |
| C26 | H40 | 1.091298 |
| C26 | H39 | 1.089741 |
Solvation input
| CPCM Dielectric | -0.03189945Eh |
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 | -2190.11615794 | Eh |
| Nuclear Repulsion | 2788.21181929 | Eh |
| Electronic Energy | -4978.32797723 | Eh |
| One Electron Energy | -8558.11231974 | Eh |
| Two Electron Energy | 3579.78434252 | Eh |
| Potential Energy | -4374.02340233 | Eh |
| Kinetic Energy | 2183.90724438 | Eh |
| Virial Ratio | 2.00284303 | |
| Dispersion correction | -0.023026097 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.54917 | 0.86856 | 1.41773 |
| y | 22.37841 | -20.69796 | 1.68045 |
| z | 5.92241 | -6.49298 | -0.57056 |
| μ [Debye] | 5.77353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11615794 | Eh |
| Final Single Point Energy | -2190.13918404 | |
| CPCM Dielectric | -0.03189945 | Eh |
| Nuclear Repulsion | 2788.21181929 | Eh |
| Dispersion correction | -0.023026097 | Eh |
Report data
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