GENERAL INFO
| Title: | carfentrazone-ethyl_CONF256_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364472 |
| 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 | 1.793098 |
| Cl2 | C18 | 1.730417 |
| F3 | C20 | 1.331377 |
| F4 | C22 | 1.350767 |
| F5 | C22 | 1.350905 |
| O6 | C24 | 1.311788 |
| O6 | C25 | 1.441032 |
| O7 | C17 | 1.210845 |
| O8 | C24 | 1.205492 |
| N9 | C17 | 1.363184 |
| N9 | C14 | 1.401303 |
| N9 | N11 | 1.365877 |
| N10 | C17 | 1.388492 |
| N10 | C22 | 1.416770 |
| N10 | C19 | 1.383888 |
| N11 | C19 | 1.282716 |
| C12 | C13 | 1.504195 |
| C12 | C18 | 1.393056 |
| C12 | C15 | 1.390396 |
| C13 | H27 | 1.090276 |
| C13 | H28 | 1.089479 |
| C13 | C16 | 1.532048 |
| C14 | C20 | 1.386697 |
| C14 | C15 | 1.384952 |
| C15 | H29 | 1.083425 |
| C16 | H30 | 1.089362 |
| C16 | C24 | 1.516002 |
| C18 | C21 | 1.386002 |
| C19 | C23 | 1.478458 |
| C20 | C21 | 1.376902 |
| C21 | H31 | 1.081960 |
| C22 | H32 | 1.088241 |
| C23 | H33 | 1.089845 |
| C23 | H34 | 1.088041 |
| C23 | H35 | 1.090058 |
| C25 | H36 | 1.092367 |
| C25 | C26 | 1.506927 |
| C25 | H37 | 1.091836 |
| C26 | H40 | 1.090090 |
| C26 | H38 | 1.090953 |
| C26 | H39 | 1.090848 |
Solvation input
| CPCM Dielectric | -0.03571130Eh |
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 | -2190.11732995 | Eh |
| Nuclear Repulsion | 2738.95141328 | Eh |
| Electronic Energy | -4929.06874323 | Eh |
| One Electron Energy | -8460.34808928 | Eh |
| Two Electron Energy | 3531.27934605 | Eh |
| Potential Energy | -4374.00955719 | Eh |
| Kinetic Energy | 2183.89222725 | Eh |
| Virial Ratio | 2.00285046 | |
| Dispersion correction | -0.021698469 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.59546 | 19.64901 | 0.05355 |
| y | 4.72704 | -5.37823 | -0.65119 |
| z | 5.04763 | -3.68791 | 1.35972 |
| μ [Debye] | 3.83446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11732995 | Eh |
| Final Single Point Energy | -2190.13902841 | |
| CPCM Dielectric | -0.0357113 | Eh |
| Nuclear Repulsion | 2738.95141328 | Eh |
| Dispersion correction | -0.021698469 | Eh |
Report data
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