GENERAL INFO
| Title: | carfentrazone-ethyl_CONF186_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364414 |
| 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 | 1.804493 |
| Cl2 | C18 | 1.729365 |
| F3 | C20 | 1.332151 |
| F4 | C22 | 1.350982 |
| F5 | C22 | 1.349019 |
| O6 | C24 | 1.315588 |
| O6 | C25 | 1.443486 |
| O7 | C17 | 1.213994 |
| O8 | C24 | 1.205525 |
| N9 | C14 | 1.402489 |
| N9 | C17 | 1.360926 |
| N9 | N11 | 1.367162 |
| N10 | C19 | 1.382939 |
| N10 | C22 | 1.416637 |
| N10 | C17 | 1.386535 |
| N11 | C19 | 1.283324 |
| C12 | C13 | 1.499956 |
| C12 | C18 | 1.393532 |
| C12 | C15 | 1.388552 |
| C13 | H27 | 1.089408 |
| C13 | H28 | 1.092851 |
| C13 | C16 | 1.518901 |
| C14 | C20 | 1.386039 |
| C14 | C15 | 1.386423 |
| C15 | H29 | 1.082061 |
| C16 | H30 | 1.089202 |
| C16 | C24 | 1.517974 |
| C18 | C21 | 1.384920 |
| C19 | C23 | 1.476484 |
| C20 | C21 | 1.377987 |
| C21 | H31 | 1.081726 |
| C22 | H32 | 1.087764 |
| C23 | H35 | 1.089204 |
| C23 | H34 | 1.086698 |
| C23 | H33 | 1.089043 |
| C25 | H36 | 1.090280 |
| C25 | H37 | 1.087860 |
| C25 | C26 | 1.509565 |
| C26 | H39 | 1.089773 |
| C26 | H40 | 1.088907 |
| C26 | H38 | 1.090017 |
Solvation input
| CPCM Dielectric | -0.04003146Eh |
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 | -2190.10831577 | Eh |
| Nuclear Repulsion | 2691.68947354 | Eh |
| Electronic Energy | -4881.79778931 | Eh |
| One Electron Energy | -8365.85434748 | Eh |
| Two Electron Energy | 3484.05655817 | Eh |
| Potential Energy | -4374.01349515 | Eh |
| Kinetic Energy | 2183.90517939 | Eh |
| Virial Ratio | 2.00284039 | |
| Dispersion correction | -0.020366610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.02427 | 25.17268 | -0.85159 |
| y | 23.44792 | -22.32670 | 1.12122 |
| z | 5.43293 | -5.91251 | -0.47958 |
| μ [Debye] | 3.78065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10831577 | Eh |
| Final Single Point Energy | -2190.12868238 | |
| CPCM Dielectric | -0.04003146 | Eh |
| Nuclear Repulsion | 2691.68947354 | Eh |
| Dispersion correction | -0.020366610 | Eh |
Report data
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