GENERAL INFO
| Title: | carfentrazone-ethyl_CONF300_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364462 |
| 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 | 1.780304 |
| Cl2 | C18 | 1.727739 |
| F3 | C20 | 1.331709 |
| F4 | C22 | 1.349799 |
| F5 | C22 | 1.352201 |
| O6 | C25 | 1.440855 |
| O6 | C24 | 1.321930 |
| O7 | C17 | 1.210537 |
| O8 | C24 | 1.200046 |
| N9 | N11 | 1.366736 |
| N9 | C14 | 1.401437 |
| N9 | C17 | 1.364075 |
| N10 | C19 | 1.383283 |
| N10 | C17 | 1.389431 |
| N10 | C22 | 1.415628 |
| N11 | C19 | 1.282521 |
| C12 | C15 | 1.389689 |
| C12 | C18 | 1.394825 |
| C12 | C13 | 1.502980 |
| C13 | H27 | 1.091482 |
| C13 | H28 | 1.088466 |
| C13 | C16 | 1.532075 |
| C14 | C20 | 1.385565 |
| C14 | C15 | 1.385312 |
| C15 | H29 | 1.081642 |
| C16 | H30 | 1.091668 |
| C16 | C24 | 1.521781 |
| C18 | C21 | 1.386389 |
| C19 | C23 | 1.479048 |
| C20 | C21 | 1.377293 |
| C21 | H31 | 1.081841 |
| C22 | H32 | 1.088448 |
| C23 | H34 | 1.089901 |
| C23 | H35 | 1.090297 |
| C23 | H33 | 1.087403 |
| C25 | C26 | 1.510874 |
| C25 | H37 | 1.088655 |
| C25 | H36 | 1.090997 |
| C26 | H38 | 1.090979 |
| C26 | H40 | 1.089867 |
| C26 | H39 | 1.090366 |
Solvation input
| CPCM Dielectric | -0.03834779Eh |
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 | -2190.11510778 | Eh |
| Nuclear Repulsion | 2838.38370647 | Eh |
| Electronic Energy | -5028.49881425 | Eh |
| One Electron Energy | -8659.37846910 | Eh |
| Two Electron Energy | 3630.87965485 | Eh |
| Potential Energy | -4374.01524539 | Eh |
| Kinetic Energy | 2183.90013761 | Eh |
| Virial Ratio | 2.00284581 | |
| Dispersion correction | -0.023578535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.81477 | -2.13610 | 0.67866 |
| y | 21.36820 | -20.13449 | 1.23371 |
| z | 20.64565 | -17.35816 | 3.28749 |
| μ [Debye] | 9.09033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11510778 | Eh |
| Final Single Point Energy | -2190.13868631 | |
| CPCM Dielectric | -0.03834779 | Eh |
| Nuclear Repulsion | 2838.38370647 | Eh |
| Dispersion correction | -0.023578535 | Eh |
Report data
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