GENERAL INFO
| Title: | carfentrazone-ethyl_CONF243_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364477 |
| 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 | 1.801315 |
| Cl2 | C18 | 1.729897 |
| F3 | C20 | 1.332071 |
| F4 | C22 | 1.350598 |
| F5 | C22 | 1.351130 |
| O6 | C25 | 1.440332 |
| O6 | C24 | 1.316377 |
| O7 | C17 | 1.210646 |
| O8 | C24 | 1.203550 |
| N9 | C14 | 1.401140 |
| N9 | C17 | 1.363694 |
| N9 | N11 | 1.365879 |
| N10 | C19 | 1.382508 |
| N10 | C22 | 1.414443 |
| N10 | C17 | 1.388684 |
| N11 | C19 | 1.281767 |
| C12 | C13 | 1.500054 |
| C12 | C18 | 1.393347 |
| C12 | C15 | 1.388348 |
| C13 | H27 | 1.089439 |
| C13 | H28 | 1.092946 |
| C13 | C16 | 1.525542 |
| C14 | C20 | 1.385983 |
| C14 | C15 | 1.386039 |
| C15 | H29 | 1.082160 |
| C16 | H30 | 1.088905 |
| C16 | C24 | 1.516730 |
| C18 | C21 | 1.385356 |
| C19 | C23 | 1.478284 |
| C20 | C21 | 1.378440 |
| C21 | H31 | 1.081935 |
| C22 | H32 | 1.088745 |
| C23 | H34 | 1.089732 |
| C23 | H33 | 1.087518 |
| C23 | H35 | 1.089513 |
| C25 | H37 | 1.088467 |
| C25 | H36 | 1.090790 |
| C25 | C26 | 1.510335 |
| C26 | H40 | 1.090690 |
| C26 | H39 | 1.089815 |
| C26 | H38 | 1.090350 |
Solvation input
| CPCM Dielectric | -0.03394236Eh |
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 | -2190.11704943 | Eh |
| Nuclear Repulsion | 2708.07021331 | Eh |
| Electronic Energy | -4898.18726274 | Eh |
| One Electron Energy | -8398.33473098 | Eh |
| Two Electron Energy | 3500.14746824 | Eh |
| Potential Energy | -4374.02982350 | Eh |
| Kinetic Energy | 2183.91277406 | Eh |
| Virial Ratio | 2.00284090 | |
| Dispersion correction | -0.020764076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.75835 | 19.27955 | 0.52120 |
| y | 29.76105 | -27.90907 | 1.85198 |
| z | 5.23012 | -4.45071 | 0.77941 |
| μ [Debye] | 5.27626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11704943 | Eh |
| Final Single Point Energy | -2190.13781351 | |
| CPCM Dielectric | -0.03394236 | Eh |
| Nuclear Repulsion | 2708.07021331 | Eh |
| Dispersion correction | -0.020764076 | Eh |
Report data
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