GENERAL INFO
| Title: | carfentrazone-ethyl_CONF150_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364424 |
| 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 | 1.787771 |
| Cl2 | C18 | 1.726924 |
| F3 | C20 | 1.331994 |
| F4 | C22 | 1.350012 |
| F5 | C22 | 1.350300 |
| O6 | C24 | 1.310095 |
| O6 | C25 | 1.441730 |
| O7 | C17 | 1.214658 |
| O8 | C24 | 1.208133 |
| N9 | C17 | 1.360332 |
| N9 | C14 | 1.402126 |
| N9 | N11 | 1.366517 |
| N10 | C17 | 1.386507 |
| N10 | C22 | 1.417288 |
| N10 | C19 | 1.382996 |
| N11 | C19 | 1.283449 |
| C12 | C15 | 1.391205 |
| C12 | C18 | 1.393870 |
| C12 | C13 | 1.502958 |
| C13 | H27 | 1.091736 |
| C13 | C16 | 1.535026 |
| C13 | H28 | 1.089047 |
| C14 | C20 | 1.385760 |
| C14 | C15 | 1.383934 |
| C15 | H29 | 1.083227 |
| C16 | C24 | 1.516329 |
| C16 | H30 | 1.088837 |
| C18 | C21 | 1.387130 |
| C19 | C23 | 1.476341 |
| C20 | C21 | 1.376959 |
| C21 | H31 | 1.081731 |
| C22 | H32 | 1.087817 |
| C23 | H35 | 1.089369 |
| C23 | H33 | 1.086782 |
| C23 | H34 | 1.089303 |
| C25 | C26 | 1.506115 |
| C25 | H36 | 1.091008 |
| C25 | H37 | 1.092216 |
| C26 | H38 | 1.089407 |
| C26 | H39 | 1.089592 |
| C26 | H40 | 1.089239 |
Solvation input
| CPCM Dielectric | -0.04061068Eh |
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 | -2190.10519565 | Eh |
| Nuclear Repulsion | 2875.32049594 | Eh |
| Electronic Energy | -5065.42569159 | Eh |
| One Electron Energy | -8732.81853456 | Eh |
| Two Electron Energy | 3667.39284297 | Eh |
| Potential Energy | -4374.02623316 | Eh |
| Kinetic Energy | 2183.92103751 | Eh |
| Virial Ratio | 2.00283168 | |
| Dispersion correction | -0.024850272 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.17466 | -3.01614 | 1.15852 |
| y | 11.29324 | -11.53299 | -0.23975 |
| z | 10.79469 | -9.55466 | 1.24002 |
| μ [Debye] | 4.35627 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10519565 | Eh |
| Final Single Point Energy | -2190.13004592 | |
| CPCM Dielectric | -0.04061068 | Eh |
| Nuclear Repulsion | 2875.32049594 | Eh |
| Dispersion correction | -0.024850272 | Eh |
Report data
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