GENERAL INFO
| Title: | carfentrazone-ethyl_CONF219_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364487 |
| 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 | 1.802305 |
| Cl2 | C18 | 1.730119 |
| F3 | C20 | 1.332178 |
| F4 | C22 | 1.351157 |
| F5 | C22 | 1.351026 |
| O6 | C25 | 1.440359 |
| O6 | C24 | 1.316751 |
| O7 | C17 | 1.210380 |
| O8 | C24 | 1.203411 |
| N9 | C14 | 1.401515 |
| N9 | C17 | 1.364425 |
| N9 | N11 | 1.366135 |
| N10 | C22 | 1.414206 |
| N10 | C19 | 1.382296 |
| N10 | C17 | 1.389193 |
| N11 | C19 | 1.281808 |
| C12 | C13 | 1.500457 |
| C12 | C18 | 1.393566 |
| C12 | C15 | 1.388491 |
| C13 | H27 | 1.089285 |
| C13 | H28 | 1.093224 |
| C13 | C16 | 1.523105 |
| C14 | C15 | 1.387037 |
| C14 | C20 | 1.386471 |
| C15 | H29 | 1.082134 |
| C16 | H30 | 1.088469 |
| C16 | C24 | 1.517366 |
| C18 | C21 | 1.385165 |
| C19 | C23 | 1.478293 |
| C20 | C21 | 1.378433 |
| C21 | H31 | 1.081871 |
| C22 | H32 | 1.088488 |
| C23 | H35 | 1.089568 |
| C23 | H34 | 1.087482 |
| C23 | H33 | 1.089524 |
| C25 | H37 | 1.088596 |
| C25 | H36 | 1.090568 |
| C25 | C26 | 1.510245 |
| C26 | H40 | 1.090368 |
| C26 | H38 | 1.089942 |
| C26 | H39 | 1.090576 |
Solvation input
| CPCM Dielectric | -0.03357426Eh |
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 | -2190.11733804 | Eh |
| Nuclear Repulsion | 2706.43215207 | Eh |
| Electronic Energy | -4896.54949011 | Eh |
| One Electron Energy | -8395.00727535 | Eh |
| Two Electron Energy | 3498.45778524 | Eh |
| Potential Energy | -4374.02211921 | Eh |
| Kinetic Energy | 2183.90478118 | Eh |
| Virial Ratio | 2.00284470 | |
| Dispersion correction | -0.020636383 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.03610 | 17.73651 | 0.70041 |
| y | 24.71756 | -23.69359 | 1.02398 |
| z | 18.57435 | -16.14477 | 2.42957 |
| μ [Debye] | 6.93399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11733804 | Eh |
| Final Single Point Energy | -2190.13797442 | |
| CPCM Dielectric | -0.03357426 | Eh |
| Nuclear Repulsion | 2706.43215207 | Eh |
| Dispersion correction | -0.020636383 | Eh |
Report data
This HTML file
