GENERAL INFO
| Title: | carfentrazone-ethyl_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364505 |
| 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 | 1.801195 |
| Cl2 | C18 | 1.729546 |
| F3 | C20 | 1.331560 |
| F4 | C22 | 1.348902 |
| F5 | C22 | 1.351810 |
| O6 | C24 | 1.315304 |
| O6 | C25 | 1.442859 |
| O7 | C17 | 1.212155 |
| O8 | C24 | 1.203423 |
| N9 | C17 | 1.363304 |
| N9 | C14 | 1.399600 |
| N9 | N11 | 1.365096 |
| N10 | C22 | 1.414754 |
| N10 | C17 | 1.386125 |
| N10 | C19 | 1.384145 |
| N11 | C19 | 1.282163 |
| C12 | C15 | 1.389997 |
| C12 | C18 | 1.393742 |
| C12 | C13 | 1.503154 |
| C13 | H28 | 1.090119 |
| C13 | C16 | 1.522582 |
| C13 | H27 | 1.089567 |
| C14 | C15 | 1.385445 |
| C14 | C20 | 1.387465 |
| C15 | H29 | 1.081816 |
| C16 | H30 | 1.088933 |
| C16 | C24 | 1.521908 |
| C18 | C21 | 1.385890 |
| C19 | C23 | 1.478259 |
| C20 | C21 | 1.377279 |
| C21 | H31 | 1.081977 |
| C22 | H32 | 1.088331 |
| C23 | H35 | 1.089551 |
| C23 | H33 | 1.087270 |
| C23 | H34 | 1.089506 |
| C25 | C26 | 1.509861 |
| C25 | H36 | 1.088416 |
| C25 | H37 | 1.089772 |
| C26 | H38 | 1.090801 |
| C26 | H40 | 1.090127 |
| C26 | H39 | 1.089540 |
Solvation input
| CPCM Dielectric | -0.03087789Eh |
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 | -2190.11787346 | Eh |
| Nuclear Repulsion | 2783.71659823 | Eh |
| Electronic Energy | -4973.83447169 | Eh |
| One Electron Energy | -8549.99608065 | Eh |
| Two Electron Energy | 3576.16160896 | Eh |
| Potential Energy | -4374.03185893 | Eh |
| Kinetic Energy | 2183.91398547 | Eh |
| Virial Ratio | 2.00284072 | |
| Dispersion correction | -0.022093106 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.93491 | -0.55216 | 1.38275 |
| y | 15.07547 | -15.60294 | -0.52747 |
| z | 1.20014 | -0.61327 | 0.58687 |
| μ [Debye] | 4.04668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11787346 | Eh |
| Final Single Point Energy | -2190.13996657 | |
| CPCM Dielectric | -0.03087789 | Eh |
| Nuclear Repulsion | 2783.71659823 | Eh |
| Dispersion correction | -0.022093106 | Eh |
Report data
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