GENERAL INFO
| Title: | carfentrazone-ethyl_CONF169_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364506 |
| 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 | 1.801771 |
| Cl2 | C18 | 1.729683 |
| F3 | C20 | 1.331404 |
| F4 | C22 | 1.349063 |
| F5 | C22 | 1.352178 |
| O6 | C24 | 1.315681 |
| O6 | C25 | 1.441708 |
| O7 | C17 | 1.211051 |
| O8 | C24 | 1.203721 |
| N9 | C17 | 1.362189 |
| N9 | C14 | 1.401476 |
| N9 | N11 | 1.365546 |
| N10 | C19 | 1.383502 |
| N10 | C17 | 1.388391 |
| N10 | C22 | 1.415529 |
| N11 | C19 | 1.282830 |
| C12 | C13 | 1.503791 |
| C12 | C18 | 1.394940 |
| C12 | C15 | 1.389451 |
| C13 | C16 | 1.520549 |
| C13 | H28 | 1.089757 |
| C13 | H27 | 1.090274 |
| C14 | C20 | 1.385535 |
| C14 | C15 | 1.386092 |
| C15 | H29 | 1.082474 |
| C16 | C24 | 1.518967 |
| C16 | H30 | 1.088674 |
| C18 | C21 | 1.384861 |
| C19 | C23 | 1.477996 |
| C20 | C21 | 1.377979 |
| C21 | H31 | 1.081942 |
| C22 | H32 | 1.088607 |
| C23 | H35 | 1.089725 |
| C23 | H33 | 1.087374 |
| C23 | H34 | 1.089521 |
| C25 | H37 | 1.090871 |
| C25 | H36 | 1.088459 |
| C25 | C26 | 1.510121 |
| C26 | H39 | 1.089544 |
| C26 | H38 | 1.090730 |
| C26 | H40 | 1.090203 |
Solvation input
| CPCM Dielectric | -0.03207945Eh |
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 | -2190.11861332 | Eh |
| Nuclear Repulsion | 2742.50840476 | Eh |
| Electronic Energy | -4932.62701808 | Eh |
| One Electron Energy | -8467.18614144 | Eh |
| Two Electron Energy | 3534.55912337 | Eh |
| Potential Energy | -4374.02478095 | Eh |
| Kinetic Energy | 2183.90616763 | Eh |
| Virial Ratio | 2.00284465 | |
| Dispersion correction | -0.021103345 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.25286 | 6.67544 | 0.42258 |
| y | 25.88119 | -24.79740 | 1.08380 |
| z | 9.44140 | -8.15656 | 1.28484 |
| μ [Debye] | 4.40546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11861332 | Eh |
| Final Single Point Energy | -2190.13971666 | |
| CPCM Dielectric | -0.03207945 | Eh |
| Nuclear Repulsion | 2742.50840476 | Eh |
| Dispersion correction | -0.021103345 | Eh |
Report data
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