GENERAL INFO
| Title: | carfentrazone-ethyl_CONF162_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364510 |
| 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 | 1.803806 |
| Cl2 | C18 | 1.730814 |
| F3 | C20 | 1.331163 |
| F4 | C22 | 1.351447 |
| F5 | C22 | 1.349252 |
| O6 | C25 | 1.441277 |
| O6 | C24 | 1.315899 |
| O7 | C17 | 1.210786 |
| O8 | C24 | 1.203646 |
| N9 | C14 | 1.401134 |
| N9 | C17 | 1.363275 |
| N9 | N11 | 1.365761 |
| N10 | C19 | 1.382649 |
| N10 | C22 | 1.415718 |
| N10 | C17 | 1.387774 |
| N11 | C19 | 1.282619 |
| C12 | C13 | 1.500492 |
| C12 | C18 | 1.393900 |
| C12 | C15 | 1.389130 |
| C13 | H27 | 1.089738 |
| C13 | H28 | 1.092949 |
| C13 | C16 | 1.518612 |
| C14 | C20 | 1.385931 |
| C14 | C15 | 1.386462 |
| C15 | H29 | 1.082373 |
| C16 | H30 | 1.089496 |
| C16 | C24 | 1.518453 |
| C18 | C21 | 1.385023 |
| C19 | C23 | 1.478298 |
| C20 | C21 | 1.377901 |
| C21 | H31 | 1.081908 |
| C22 | H32 | 1.088619 |
| C23 | H33 | 1.089754 |
| C23 | H35 | 1.087524 |
| C23 | H34 | 1.089538 |
| C25 | H37 | 1.090922 |
| C25 | C26 | 1.509688 |
| C25 | H36 | 1.088619 |
| C26 | H40 | 1.090340 |
| C26 | H39 | 1.089830 |
| C26 | H38 | 1.090774 |
Solvation input
| CPCM Dielectric | -0.03302104Eh |
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 | -2190.11843580 | Eh |
| Nuclear Repulsion | 2694.36884707 | Eh |
| Electronic Energy | -4884.48728287 | Eh |
| One Electron Energy | -8371.19535259 | Eh |
| Two Electron Energy | 3486.70806972 | Eh |
| Potential Energy | -4374.02773271 | Eh |
| Kinetic Energy | 2183.90929692 | Eh |
| Virial Ratio | 2.00284313 | |
| Dispersion correction | -0.020486905 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.84184 | 22.17086 | -0.67098 |
| y | 27.37339 | -26.11970 | 1.25369 |
| z | 4.03738 | -4.54653 | -0.50914 |
| μ [Debye] | 3.83902 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1184358 | Eh |
| Final Single Point Energy | -2190.1389227 | |
| CPCM Dielectric | -0.03302104 | Eh |
| Nuclear Repulsion | 2694.36884707 | Eh |
| Dispersion correction | -0.020486905 | Eh |
Report data
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