GENERAL INFO
| Title: | carfentrazone-ethyl_CONF152_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364423 |
| 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 | 1.785827 |
| Cl2 | C18 | 1.728699 |
| F3 | C20 | 1.331436 |
| F4 | C22 | 1.350030 |
| F5 | C22 | 1.350136 |
| O6 | C24 | 1.317407 |
| O6 | C25 | 1.444178 |
| O7 | C17 | 1.215018 |
| O8 | C24 | 1.204046 |
| N9 | C17 | 1.359630 |
| N9 | C14 | 1.402813 |
| N9 | N11 | 1.366583 |
| N10 | C17 | 1.385313 |
| N10 | C22 | 1.417760 |
| N10 | C19 | 1.383694 |
| N11 | C19 | 1.283754 |
| C12 | C15 | 1.389296 |
| C12 | C13 | 1.501899 |
| C12 | C18 | 1.393336 |
| C13 | C16 | 1.535329 |
| C13 | H28 | 1.090191 |
| C13 | H27 | 1.089925 |
| C14 | C20 | 1.385528 |
| C14 | C15 | 1.384737 |
| C15 | H29 | 1.083016 |
| C16 | C24 | 1.517567 |
| C16 | H30 | 1.089075 |
| C18 | C21 | 1.384790 |
| C19 | C23 | 1.476318 |
| C20 | C21 | 1.377947 |
| C21 | H31 | 1.081737 |
| C22 | H32 | 1.088100 |
| C23 | H33 | 1.089192 |
| C23 | H35 | 1.086767 |
| C23 | H34 | 1.089368 |
| C25 | H36 | 1.087894 |
| C25 | C26 | 1.509016 |
| C25 | H37 | 1.090923 |
| C26 | H39 | 1.089005 |
| C26 | H40 | 1.089839 |
| C26 | H38 | 1.090229 |
Solvation input
| CPCM Dielectric | -0.03908515Eh |
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 | -2190.10734039 | Eh |
| Nuclear Repulsion | 2827.84444474 | Eh |
| Electronic Energy | -5017.95178513 | Eh |
| One Electron Energy | -8637.33160927 | Eh |
| Two Electron Energy | 3619.37982414 | Eh |
| Potential Energy | -4374.01681106 | Eh |
| Kinetic Energy | 2183.90947068 | Eh |
| Virial Ratio | 2.00283797 | |
| Dispersion correction | -0.023930038 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.57276 | -1.25412 | 1.31864 |
| y | 12.86398 | -13.49184 | -0.62787 |
| z | -1.79338 | 1.70865 | -0.08474 |
| μ [Debye] | 3.71851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10734039 | Eh |
| Final Single Point Energy | -2190.13127043 | |
| CPCM Dielectric | -0.03908515 | Eh |
| Nuclear Repulsion | 2827.84444474 | Eh |
| Dispersion correction | -0.023930038 | Eh |
Report data
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