GENERAL INFO
| Title: | carfentrazone-ethyl_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364527 |
| 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 | 1.784987 |
| Cl2 | C18 | 1.727847 |
| F3 | C20 | 1.331431 |
| F4 | C22 | 1.350219 |
| F5 | C22 | 1.351664 |
| O6 | C25 | 1.441356 |
| O6 | C24 | 1.309975 |
| O7 | C17 | 1.210354 |
| O8 | C24 | 1.206773 |
| N9 | N11 | 1.365750 |
| N9 | C14 | 1.401939 |
| N9 | C17 | 1.364838 |
| N10 | C22 | 1.415087 |
| N10 | C17 | 1.389262 |
| N10 | C19 | 1.382974 |
| N11 | C19 | 1.282253 |
| C12 | C15 | 1.390408 |
| C12 | C13 | 1.502834 |
| C12 | C18 | 1.394842 |
| C13 | H27 | 1.091807 |
| C13 | H28 | 1.088729 |
| C13 | C16 | 1.531687 |
| C14 | C20 | 1.385930 |
| C14 | C15 | 1.385753 |
| C15 | H29 | 1.082467 |
| C16 | C24 | 1.519782 |
| C16 | H30 | 1.090841 |
| C18 | C21 | 1.386436 |
| C19 | C23 | 1.478014 |
| C20 | C21 | 1.377446 |
| C21 | H31 | 1.081930 |
| C22 | H32 | 1.088494 |
| C23 | H33 | 1.089659 |
| C23 | H35 | 1.087379 |
| C23 | H34 | 1.089508 |
| C25 | C26 | 1.510468 |
| C25 | H37 | 1.090517 |
| C25 | H36 | 1.088532 |
| C26 | H38 | 1.090809 |
| C26 | H39 | 1.089799 |
| C26 | H40 | 1.090070 |
Solvation input
| CPCM Dielectric | -0.03359389Eh |
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 | -2190.11465895 | Eh |
| Nuclear Repulsion | 2866.32459133 | Eh |
| Electronic Energy | -5056.43925028 | Eh |
| One Electron Energy | -8714.90906052 | Eh |
| Two Electron Energy | 3658.46981024 | Eh |
| Potential Energy | -4374.02346851 | Eh |
| Kinetic Energy | 2183.90880957 | Eh |
| Virial Ratio | 2.00284162 | |
| Dispersion correction | -0.024807299 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.71530 | -3.80707 | 0.90823 |
| y | 15.12913 | -14.54581 | 0.58332 |
| z | 15.05946 | -13.73566 | 1.32379 |
| μ [Debye] | 4.34161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11465895 | Eh |
| Final Single Point Energy | -2190.13946625 | |
| CPCM Dielectric | -0.03359389 | Eh |
| Nuclear Repulsion | 2866.32459133 | Eh |
| Dispersion correction | -0.024807299 | Eh |
Report data
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