GENERAL INFO
| Title: | carfentrazone-ethyl_CONF259_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364469 |
| 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 | 1.785872 |
| Cl2 | C18 | 1.729659 |
| F3 | C20 | 1.331308 |
| F4 | C22 | 1.350852 |
| F5 | C22 | 1.350386 |
| O6 | C25 | 1.440973 |
| O6 | C24 | 1.318553 |
| O7 | C17 | 1.210584 |
| O8 | C24 | 1.200710 |
| N9 | C14 | 1.401315 |
| N9 | N11 | 1.365843 |
| N9 | C17 | 1.363499 |
| N10 | C22 | 1.416082 |
| N10 | C17 | 1.388154 |
| N10 | C19 | 1.383050 |
| N11 | C19 | 1.282462 |
| C12 | C18 | 1.392851 |
| C12 | C13 | 1.503354 |
| C12 | C15 | 1.389354 |
| C13 | H28 | 1.089882 |
| C13 | H27 | 1.090358 |
| C13 | C16 | 1.534519 |
| C14 | C15 | 1.385811 |
| C14 | C20 | 1.386689 |
| C15 | H29 | 1.083145 |
| C16 | H30 | 1.090122 |
| C16 | C24 | 1.519405 |
| C18 | C21 | 1.384820 |
| C19 | C23 | 1.478464 |
| C20 | C21 | 1.377525 |
| C21 | H31 | 1.081757 |
| C22 | H32 | 1.088463 |
| C23 | H35 | 1.089889 |
| C23 | H33 | 1.087577 |
| C23 | H34 | 1.089660 |
| C25 | C26 | 1.509949 |
| C25 | H36 | 1.088739 |
| C25 | H37 | 1.090758 |
| C26 | H40 | 1.090298 |
| C26 | H39 | 1.089541 |
| C26 | H38 | 1.090674 |
Solvation input
| CPCM Dielectric | -0.03584206Eh |
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 | -2190.11634242 | Eh |
| Nuclear Repulsion | 2766.13584221 | Eh |
| Electronic Energy | -4956.25218463 | Eh |
| One Electron Energy | -8514.13778250 | Eh |
| Two Electron Energy | 3557.88559787 | Eh |
| Potential Energy | -4374.02909266 | Eh |
| Kinetic Energy | 2183.91275024 | Eh |
| Virial Ratio | 2.00284059 | |
| Dispersion correction | -0.022184810 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.39376 | 9.43288 | 2.03912 |
| y | 10.38880 | -10.63287 | -0.24407 |
| z | 1.26448 | -0.97011 | 0.29437 |
| μ [Debye] | 5.27338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11634242 | Eh |
| Final Single Point Energy | -2190.13852723 | |
| CPCM Dielectric | -0.03584206 | Eh |
| Nuclear Repulsion | 2766.13584221 | Eh |
| Dispersion correction | -0.022184810 | Eh |
Report data
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