GENERAL INFO
| Title: | carfentrazone-ethyl_CONF134_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364430 |
| 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 | 1.787051 |
| Cl2 | C18 | 1.727527 |
| F3 | C20 | 1.332208 |
| F4 | C22 | 1.350509 |
| F5 | C22 | 1.349133 |
| O6 | C25 | 1.442915 |
| O6 | C24 | 1.309098 |
| O7 | C17 | 1.214276 |
| O8 | C24 | 1.208650 |
| N9 | C14 | 1.402258 |
| N9 | C17 | 1.360641 |
| N9 | N11 | 1.365945 |
| N10 | C22 | 1.417308 |
| N10 | C17 | 1.386621 |
| N10 | C19 | 1.383549 |
| N11 | C19 | 1.283418 |
| C12 | C15 | 1.392000 |
| C12 | C13 | 1.501866 |
| C12 | C18 | 1.394859 |
| C13 | C16 | 1.533644 |
| C13 | H27 | 1.091936 |
| C13 | H28 | 1.088808 |
| C14 | C20 | 1.385749 |
| C14 | C15 | 1.384788 |
| C15 | H29 | 1.083468 |
| C16 | C24 | 1.516052 |
| C16 | H30 | 1.089210 |
| C18 | C21 | 1.386856 |
| C19 | C23 | 1.476557 |
| C20 | C21 | 1.376445 |
| C21 | H31 | 1.081621 |
| C22 | H32 | 1.088131 |
| C23 | H34 | 1.089283 |
| C23 | H35 | 1.086917 |
| C23 | H33 | 1.089221 |
| C25 | H36 | 1.091183 |
| C25 | C26 | 1.506045 |
| C25 | H37 | 1.090690 |
| C26 | H38 | 1.089914 |
| C26 | H39 | 1.089638 |
| C26 | H40 | 1.090402 |
Solvation input
| CPCM Dielectric | -0.04068522Eh |
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 | -2190.10507280 | Eh |
| Nuclear Repulsion | 2846.99195359 | Eh |
| Electronic Energy | -5037.09702639 | Eh |
| One Electron Energy | -8676.17806535 | Eh |
| Two Electron Energy | 3639.08103897 | Eh |
| Potential Energy | -4374.02174824 | Eh |
| Kinetic Energy | 2183.91667544 | Eh |
| Virial Ratio | 2.00283362 | |
| Dispersion correction | -0.024010928 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.34695 | 0.39860 | 0.74554 |
| y | 22.92547 | -21.45658 | 1.46890 |
| z | 4.66664 | -4.32918 | 0.33746 |
| μ [Debye] | 4.27398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1050728 | Eh |
| Final Single Point Energy | -2190.12908373 | |
| CPCM Dielectric | -0.04068522 | Eh |
| Nuclear Repulsion | 2846.99195359 | Eh |
| Dispersion correction | -0.024010928 | Eh |
Report data
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