GENERAL INFO
| Title: | carfentrazone-ethyl_CONF193_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364499 |
| 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 | 1.799392 |
| Cl2 | C18 | 1.729053 |
| F3 | C20 | 1.331031 |
| F4 | C22 | 1.352102 |
| F5 | C22 | 1.350378 |
| O6 | C25 | 1.439847 |
| O6 | C24 | 1.316004 |
| O7 | C17 | 1.209639 |
| O8 | C24 | 1.203330 |
| N9 | N11 | 1.366490 |
| N9 | C14 | 1.401257 |
| N9 | C17 | 1.365723 |
| N10 | C17 | 1.388839 |
| N10 | C22 | 1.415434 |
| N10 | C19 | 1.382182 |
| N11 | C19 | 1.282345 |
| C12 | C18 | 1.393932 |
| C12 | C15 | 1.389019 |
| C12 | C13 | 1.504385 |
| C13 | H28 | 1.089583 |
| C13 | H27 | 1.090391 |
| C13 | C16 | 1.525734 |
| C14 | C20 | 1.386119 |
| C14 | C15 | 1.386485 |
| C15 | H29 | 1.081850 |
| C16 | C24 | 1.517291 |
| C16 | H30 | 1.088775 |
| C18 | C21 | 1.384710 |
| C19 | C23 | 1.477770 |
| C20 | C21 | 1.378636 |
| C21 | H31 | 1.081994 |
| C22 | H32 | 1.088659 |
| C23 | H35 | 1.089691 |
| C23 | H33 | 1.087349 |
| C23 | H34 | 1.089608 |
| C25 | C26 | 1.507312 |
| C25 | H36 | 1.091914 |
| C25 | H37 | 1.091532 |
| C26 | H39 | 1.091162 |
| C26 | H38 | 1.090043 |
| C26 | H40 | 1.090368 |
Solvation input
| CPCM Dielectric | -0.03414661Eh |
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 | -2190.11753843 | Eh |
| Nuclear Repulsion | 2808.77059495 | Eh |
| Electronic Energy | -4998.88813338 | Eh |
| One Electron Energy | -8598.85006823 | Eh |
| Two Electron Energy | 3599.96193485 | Eh |
| Potential Energy | -4374.02333877 | Eh |
| Kinetic Energy | 2183.90580034 | Eh |
| Virial Ratio | 2.00284433 | |
| Dispersion correction | -0.023055435 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.16546 | -2.70613 | 1.45932 |
| y | 20.02065 | -19.10685 | 0.91380 |
| z | -10.01611 | 8.02518 | -1.99093 |
| μ [Debye] | 6.69052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11753843 | Eh |
| Final Single Point Energy | -2190.14059386 | |
| CPCM Dielectric | -0.03414661 | Eh |
| Nuclear Repulsion | 2808.77059495 | Eh |
| Dispersion correction | -0.023055435 | Eh |
Report data
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