GENERAL INFO
| Title: | carfentrazone-ethyl_CONF221_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364399 |
| 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 | 1.802181 |
| Cl2 | C18 | 1.729792 |
| F3 | C20 | 1.332045 |
| F4 | C22 | 1.349041 |
| F5 | C22 | 1.350429 |
| O6 | C24 | 1.314719 |
| O6 | C25 | 1.443180 |
| O7 | C17 | 1.214484 |
| O8 | C24 | 1.205971 |
| N9 | N11 | 1.366626 |
| N9 | C14 | 1.401900 |
| N9 | C17 | 1.360333 |
| N10 | C19 | 1.382929 |
| N10 | C22 | 1.416181 |
| N10 | C17 | 1.385315 |
| N11 | C19 | 1.283223 |
| C12 | C13 | 1.500299 |
| C12 | C18 | 1.393509 |
| C12 | C15 | 1.389480 |
| C13 | H27 | 1.089762 |
| C13 | H28 | 1.092281 |
| C13 | C16 | 1.518532 |
| C14 | C20 | 1.385571 |
| C14 | C15 | 1.385094 |
| C15 | H29 | 1.081932 |
| C16 | C24 | 1.518258 |
| C16 | H30 | 1.090364 |
| C18 | C21 | 1.384913 |
| C19 | C23 | 1.476921 |
| C20 | C21 | 1.377153 |
| C21 | H31 | 1.081551 |
| C22 | H32 | 1.088080 |
| C23 | H35 | 1.089180 |
| C23 | H34 | 1.086507 |
| C23 | H33 | 1.089487 |
| C25 | H37 | 1.091280 |
| C25 | H36 | 1.091156 |
| C25 | C26 | 1.505718 |
| C26 | H39 | 1.089948 |
| C26 | H40 | 1.089880 |
| C26 | H38 | 1.089602 |
Solvation input
| CPCM Dielectric | -0.04002974Eh |
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 | -2190.10896024 | Eh |
| Nuclear Repulsion | 2691.86166380 | Eh |
| Electronic Energy | -4881.97062404 | Eh |
| One Electron Energy | -8366.18408316 | Eh |
| Two Electron Energy | 3484.21345912 | Eh |
| Potential Energy | -4374.02551493 | Eh |
| Kinetic Energy | 2183.91655469 | Eh |
| Virial Ratio | 2.00283546 | |
| Dispersion correction | -0.020078941 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.37415 | 22.99082 | -0.38334 |
| y | 19.70914 | -19.15314 | 0.55600 |
| z | 13.62444 | -12.74105 | 0.88339 |
| μ [Debye] | 2.82637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10896024 | Eh |
| Final Single Point Energy | -2190.12903918 | |
| CPCM Dielectric | -0.04002974 | Eh |
| Nuclear Repulsion | 2691.8616638 | Eh |
| Dispersion correction | -0.020078941 | Eh |
Report data
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