GENERAL INFO
| Title: | carfentrazone-ethyl_CONF98_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364363 |
| 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 | 1.795127 |
| Cl2 | C18 | 1.730830 |
| F3 | C20 | 1.331947 |
| F4 | C22 | 1.349456 |
| F5 | C22 | 1.348687 |
| O6 | C25 | 1.442432 |
| O6 | C24 | 1.311370 |
| O7 | C17 | 1.214693 |
| O8 | C24 | 1.207039 |
| N9 | N11 | 1.366385 |
| N9 | C14 | 1.402126 |
| N9 | C17 | 1.359927 |
| N10 | C22 | 1.418047 |
| N10 | C17 | 1.384828 |
| N10 | C19 | 1.383034 |
| N11 | C19 | 1.283751 |
| C12 | C18 | 1.394063 |
| C12 | C13 | 1.500676 |
| C12 | C15 | 1.389740 |
| C13 | C16 | 1.532818 |
| C13 | H28 | 1.090168 |
| C13 | H27 | 1.091131 |
| C14 | C15 | 1.385427 |
| C14 | C20 | 1.384916 |
| C15 | H29 | 1.081615 |
| C16 | H30 | 1.088131 |
| C16 | C24 | 1.516686 |
| C18 | C21 | 1.384230 |
| C19 | C23 | 1.476627 |
| C20 | C21 | 1.377064 |
| C21 | H31 | 1.081552 |
| C22 | H32 | 1.088226 |
| C23 | H35 | 1.089191 |
| C23 | H34 | 1.086663 |
| C23 | H33 | 1.089406 |
| C25 | H37 | 1.091172 |
| C25 | C26 | 1.506421 |
| C25 | H36 | 1.091181 |
| C26 | H40 | 1.089830 |
| C26 | H38 | 1.089488 |
| C26 | H39 | 1.090312 |
Solvation input
| CPCM Dielectric | -0.04135959Eh |
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 | -2190.10575166 | Eh |
| Nuclear Repulsion | 2847.82257281 | Eh |
| Electronic Energy | -5037.92832447 | Eh |
| One Electron Energy | -8678.27190695 | Eh |
| Two Electron Energy | 3640.34358248 | Eh |
| Potential Energy | -4374.04100270 | Eh |
| Kinetic Energy | 2183.93525104 | Eh |
| Virial Ratio | 2.00282540 | |
| Dispersion correction | -0.024017332 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.82313 | 9.76299 | 0.93986 |
| y | 3.55590 | -4.34560 | -0.78970 |
| z | 0.82570 | -1.85705 | -1.03135 |
| μ [Debye] | 4.07533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10575166 | Eh |
| Final Single Point Energy | -2190.12976899 | |
| CPCM Dielectric | -0.04135959 | Eh |
| Nuclear Repulsion | 2847.82257281 | Eh |
| Dispersion correction | -0.024017332 | Eh |
Report data
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