GENERAL INFO
| Title: | carfentrazone-ethyl_CONF206_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364405 |
| 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 | 1.790331 |
| Cl2 | C18 | 1.729667 |
| F3 | C20 | 1.332228 |
| F4 | C22 | 1.349350 |
| F5 | C22 | 1.350426 |
| O6 | C24 | 1.311822 |
| O6 | C25 | 1.441898 |
| O7 | C17 | 1.213618 |
| O8 | C24 | 1.207359 |
| N9 | C14 | 1.401058 |
| N9 | N11 | 1.367145 |
| N9 | C17 | 1.361996 |
| N10 | C17 | 1.386250 |
| N10 | C22 | 1.415529 |
| N10 | C19 | 1.382567 |
| N11 | C19 | 1.282969 |
| C12 | C13 | 1.503206 |
| C12 | C18 | 1.392904 |
| C12 | C15 | 1.389356 |
| C13 | H27 | 1.089975 |
| C13 | C16 | 1.531877 |
| C13 | H28 | 1.089275 |
| C14 | C20 | 1.386740 |
| C14 | C15 | 1.384723 |
| C15 | H29 | 1.082824 |
| C16 | C24 | 1.514708 |
| C16 | H30 | 1.089008 |
| C18 | C21 | 1.386038 |
| C19 | C23 | 1.476226 |
| C20 | C21 | 1.377247 |
| C21 | H31 | 1.081801 |
| C22 | H32 | 1.087674 |
| C23 | H35 | 1.089211 |
| C23 | H33 | 1.086599 |
| C23 | H34 | 1.089162 |
| C25 | C26 | 1.509714 |
| C25 | H36 | 1.090196 |
| C25 | H37 | 1.087816 |
| C26 | H38 | 1.090103 |
| C26 | H40 | 1.089263 |
| C26 | H39 | 1.089851 |
Solvation input
| CPCM Dielectric | -0.04249121Eh |
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 | -2190.10652393 | Eh |
| Nuclear Repulsion | 2743.27725617 | Eh |
| Electronic Energy | -4933.38378010 | Eh |
| One Electron Energy | -8469.22082302 | Eh |
| Two Electron Energy | 3535.83704292 | Eh |
| Potential Energy | -4374.03553872 | Eh |
| Kinetic Energy | 2183.92901479 | Eh |
| Virial Ratio | 2.00282862 | |
| Dispersion correction | -0.021751519 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.47191 | 16.55810 | 0.08620 |
| y | 9.85967 | -10.44118 | -0.58151 |
| z | 4.31974 | -2.89525 | 1.42448 |
| μ [Debye] | 3.91696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10652393 | Eh |
| Final Single Point Energy | -2190.12827545 | |
| CPCM Dielectric | -0.04249121 | Eh |
| Nuclear Repulsion | 2743.27725617 | Eh |
| Dispersion correction | -0.021751519 | Eh |
Report data
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