GENERAL INFO
| Title: | carfentrazone-ethyl_CONF188_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364502 |
| 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 | 1.790692 |
| Cl2 | C18 | 1.730386 |
| F3 | C20 | 1.331169 |
| F4 | C22 | 1.351141 |
| F5 | C22 | 1.350644 |
| O6 | C25 | 1.440668 |
| O6 | C24 | 1.312365 |
| O7 | C17 | 1.210744 |
| O8 | C24 | 1.205226 |
| N9 | N11 | 1.366203 |
| N9 | C17 | 1.364353 |
| N9 | C14 | 1.400742 |
| N10 | C17 | 1.388492 |
| N10 | C22 | 1.415575 |
| N10 | C19 | 1.382527 |
| N11 | C19 | 1.282645 |
| C12 | C13 | 1.503926 |
| C12 | C18 | 1.393088 |
| C12 | C15 | 1.390180 |
| C13 | H27 | 1.090333 |
| C13 | C16 | 1.533695 |
| C13 | H28 | 1.089597 |
| C14 | C20 | 1.386969 |
| C14 | C15 | 1.385927 |
| C15 | H29 | 1.083132 |
| C16 | C24 | 1.515803 |
| C16 | H30 | 1.089475 |
| C18 | C21 | 1.385456 |
| C19 | C23 | 1.478242 |
| C20 | C21 | 1.377338 |
| C21 | H31 | 1.081982 |
| C22 | H32 | 1.088587 |
| C23 | H35 | 1.087448 |
| C23 | H34 | 1.089737 |
| C23 | H33 | 1.089537 |
| C25 | C26 | 1.510148 |
| C25 | H37 | 1.088650 |
| C25 | H36 | 1.090725 |
| C26 | H39 | 1.089550 |
| C26 | H40 | 1.090947 |
| C26 | H38 | 1.090220 |
Solvation input
| CPCM Dielectric | -0.03442807Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.11617336 | Eh |
| Nuclear Repulsion | 2736.83109897 | Eh |
| Electronic Energy | -4926.94727233 | Eh |
| One Electron Energy | -8456.21065903 | Eh |
| Two Electron Energy | 3529.26338670 | Eh |
| Potential Energy | -4374.01960608 | Eh |
| Kinetic Energy | 2183.90343272 | Eh |
| Virial Ratio | 2.00284479 | |
| Dispersion correction | -0.021706112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.27129 | 18.28008 | 0.00879 |
| y | 17.42097 | -16.54524 | 0.87573 |
| z | -1.19168 | 1.75492 | 0.56324 |
| μ [Debye] | 2.64668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11617336 | Eh |
| Final Single Point Energy | -2190.13787947 | |
| CPCM Dielectric | -0.03442807 | Eh |
| Nuclear Repulsion | 2736.83109897 | Eh |
| Dispersion correction | -0.021706112 | Eh |
Report data
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