GENERAL INFO
| Title: | carfentrazone-ethyl_CONF121_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364433 |
| 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 | 1.794242 |
| Cl2 | C18 | 1.730004 |
| F3 | C20 | 1.332355 |
| F4 | C22 | 1.350607 |
| F5 | C22 | 1.349380 |
| O6 | C25 | 1.441528 |
| O6 | C24 | 1.311775 |
| O7 | C17 | 1.214544 |
| O8 | C24 | 1.206927 |
| N9 | N11 | 1.366971 |
| N9 | C17 | 1.359675 |
| N9 | C14 | 1.402064 |
| N10 | C19 | 1.382762 |
| N10 | C17 | 1.386518 |
| N10 | C22 | 1.416191 |
| N11 | C19 | 1.283428 |
| C12 | C18 | 1.394054 |
| C12 | C13 | 1.500673 |
| C12 | C15 | 1.389954 |
| C13 | H28 | 1.090214 |
| C13 | C16 | 1.531481 |
| C13 | H27 | 1.091199 |
| C14 | C20 | 1.385659 |
| C14 | C15 | 1.385664 |
| C15 | H29 | 1.081795 |
| C16 | H30 | 1.088035 |
| C16 | C24 | 1.515799 |
| C18 | C21 | 1.384790 |
| C19 | C23 | 1.476355 |
| C20 | C21 | 1.377105 |
| C21 | H31 | 1.081688 |
| C22 | H32 | 1.087540 |
| C23 | H33 | 1.089012 |
| C23 | H35 | 1.086472 |
| C23 | H34 | 1.089414 |
| C25 | C26 | 1.506267 |
| C25 | H36 | 1.091320 |
| C25 | H37 | 1.090926 |
| C26 | H38 | 1.089887 |
| C26 | H39 | 1.089434 |
| C26 | H40 | 1.090077 |
Solvation input
| CPCM Dielectric | -0.04225532Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.10645257 | Eh |
| Nuclear Repulsion | 2826.07780558 | Eh |
| Electronic Energy | -5016.18425815 | Eh |
| One Electron Energy | -8634.58143837 | Eh |
| Two Electron Energy | 3618.39718021 | Eh |
| Potential Energy | -4374.03644871 | Eh |
| Kinetic Energy | 2183.92999614 | Eh |
| Virial Ratio | 2.00282814 | |
| Dispersion correction | -0.023710326 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.93054 | 12.64207 | 0.71153 |
| y | 12.16174 | -11.37385 | 0.78790 |
| z | 4.64068 | -5.01409 | -0.37341 |
| μ [Debye] | 2.86050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10645257 | Eh |
| Final Single Point Energy | -2190.1301629 | |
| CPCM Dielectric | -0.04225532 | Eh |
| Nuclear Repulsion | 2826.07780558 | Eh |
| Dispersion correction | -0.023710326 | Eh |
Report data
This HTML file
