GENERAL INFO
| Title: | carfentrazone-ethyl_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364519 |
| 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 | 1.795506 |
| Cl2 | C18 | 1.729137 |
| F3 | C20 | 1.331290 |
| F4 | C22 | 1.351005 |
| F5 | C22 | 1.349919 |
| O6 | C25 | 1.440901 |
| O6 | C24 | 1.315598 |
| O7 | C17 | 1.210633 |
| O8 | C24 | 1.203771 |
| N9 | C14 | 1.400954 |
| N9 | C17 | 1.363769 |
| N9 | N11 | 1.366604 |
| N10 | C22 | 1.416188 |
| N10 | C17 | 1.389306 |
| N10 | C19 | 1.382150 |
| N11 | C19 | 1.282416 |
| C12 | C15 | 1.388978 |
| C12 | C18 | 1.393697 |
| C12 | C13 | 1.503321 |
| C13 | H28 | 1.089776 |
| C13 | C16 | 1.529016 |
| C13 | H27 | 1.090370 |
| C14 | C15 | 1.386064 |
| C14 | C20 | 1.385958 |
| C15 | H29 | 1.082501 |
| C16 | H30 | 1.088294 |
| C16 | C24 | 1.517326 |
| C18 | C21 | 1.384733 |
| C19 | C23 | 1.477857 |
| C20 | C21 | 1.378912 |
| C21 | H31 | 1.082008 |
| C22 | H32 | 1.088774 |
| C23 | H35 | 1.089692 |
| C23 | H33 | 1.087511 |
| C23 | H34 | 1.089573 |
| C25 | C26 | 1.509814 |
| C25 | H36 | 1.090806 |
| C25 | H37 | 1.088656 |
| C26 | H39 | 1.090349 |
| C26 | H38 | 1.090842 |
| C26 | H40 | 1.089624 |
Solvation input
| CPCM Dielectric | -0.03295821Eh |
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 | -2190.11723686 | Eh |
| Nuclear Repulsion | 2794.30840200 | Eh |
| Electronic Energy | -4984.42563886 | Eh |
| One Electron Energy | -8570.37312234 | Eh |
| Two Electron Energy | 3585.94748348 | Eh |
| Potential Energy | -4374.02637255 | Eh |
| Kinetic Energy | 2183.90913569 | Eh |
| Virial Ratio | 2.00284266 | |
| Dispersion correction | -0.023079169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.67456 | 2.80372 | 1.12917 |
| y | 25.17228 | -23.46610 | 1.70617 |
| z | 4.95557 | -5.53290 | -0.57733 |
| μ [Debye] | 5.40355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11723686 | Eh |
| Final Single Point Energy | -2190.14031603 | |
| CPCM Dielectric | -0.03295821 | Eh |
| Nuclear Repulsion | 2794.308402 | Eh |
| Dispersion correction | -0.023079169 | Eh |
Report data
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