GENERAL INFO
| Title: | carfentrazone-ethyl_CONF193_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364411 |
| 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 | 1.798633 |
| Cl2 | C18 | 1.728833 |
| F3 | C20 | 1.331606 |
| F4 | C22 | 1.351040 |
| F5 | C22 | 1.349434 |
| O6 | C25 | 1.442418 |
| O6 | C24 | 1.314156 |
| O7 | C17 | 1.213147 |
| O8 | C24 | 1.205934 |
| N9 | N11 | 1.367327 |
| N9 | C14 | 1.401972 |
| N9 | C17 | 1.363377 |
| N10 | C17 | 1.386332 |
| N10 | C19 | 1.382887 |
| N10 | C22 | 1.417374 |
| N11 | C19 | 1.283132 |
| C12 | C18 | 1.393792 |
| C12 | C15 | 1.389126 |
| C12 | C13 | 1.503884 |
| C13 | H28 | 1.089378 |
| C13 | H27 | 1.090182 |
| C13 | C16 | 1.525903 |
| C14 | C20 | 1.385522 |
| C14 | C15 | 1.385894 |
| C15 | H29 | 1.081908 |
| C16 | C24 | 1.516844 |
| C16 | H30 | 1.088536 |
| C18 | C21 | 1.384663 |
| C19 | C23 | 1.476047 |
| C20 | C21 | 1.378534 |
| C21 | H31 | 1.081776 |
| C22 | H32 | 1.087887 |
| C23 | H35 | 1.089314 |
| C23 | H33 | 1.086750 |
| C23 | H34 | 1.089463 |
| C25 | C26 | 1.506664 |
| C25 | H36 | 1.091239 |
| C25 | H37 | 1.090841 |
| C26 | H39 | 1.090691 |
| C26 | H38 | 1.089600 |
| C26 | H40 | 1.089900 |
Solvation input
| CPCM Dielectric | -0.04170049Eh |
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 | -2190.10750250 | Eh |
| Nuclear Repulsion | 2813.97724218 | Eh |
| Electronic Energy | -5004.08474468 | Eh |
| One Electron Energy | -8609.23091988 | Eh |
| Two Electron Energy | 3605.14617520 | Eh |
| Potential Energy | -4374.01382409 | Eh |
| Kinetic Energy | 2183.90632159 | Eh |
| Virial Ratio | 2.00283949 | |
| Dispersion correction | -0.023253087 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.49614 | -2.97835 | 1.51779 |
| y | 19.48870 | -18.52578 | 0.96292 |
| z | -9.95786 | 7.79080 | -2.16706 |
| μ [Debye] | 7.15644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1075025 | Eh |
| Final Single Point Energy | -2190.13075559 | |
| CPCM Dielectric | -0.04170049 | Eh |
| Nuclear Repulsion | 2813.97724218 | Eh |
| Dispersion correction | -0.023253087 | Eh |
Report data
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