GENERAL INFO
| Title: | carfentrazone-ethyl_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364442 |
| 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 | 1.794441 |
| Cl2 | C18 | 1.730550 |
| F3 | C20 | 1.331516 |
| F4 | C22 | 1.350831 |
| F5 | C22 | 1.349764 |
| O6 | C24 | 1.312430 |
| O6 | C25 | 1.439085 |
| O7 | C17 | 1.211121 |
| O8 | C24 | 1.204576 |
| N9 | N11 | 1.365503 |
| N9 | C14 | 1.401338 |
| N9 | C17 | 1.361874 |
| N10 | C22 | 1.414242 |
| N10 | C17 | 1.387009 |
| N10 | C19 | 1.382954 |
| N11 | C19 | 1.282636 |
| C12 | C18 | 1.394136 |
| C12 | C13 | 1.500813 |
| C12 | C15 | 1.389400 |
| C13 | C16 | 1.532519 |
| C13 | H28 | 1.090556 |
| C13 | H27 | 1.091420 |
| C14 | C15 | 1.385377 |
| C14 | C20 | 1.384763 |
| C15 | H29 | 1.081860 |
| C16 | H30 | 1.088496 |
| C16 | C24 | 1.516647 |
| C18 | C21 | 1.384631 |
| C19 | C23 | 1.478038 |
| C20 | C21 | 1.377492 |
| C21 | H31 | 1.081812 |
| C22 | H32 | 1.088796 |
| C23 | H35 | 1.089518 |
| C23 | H34 | 1.087243 |
| C23 | H33 | 1.089547 |
| C25 | H37 | 1.091291 |
| C25 | H36 | 1.091824 |
| C25 | C26 | 1.506522 |
| C26 | H40 | 1.090240 |
| C26 | H38 | 1.090110 |
| C26 | H39 | 1.090373 |
Solvation input
| CPCM Dielectric | -0.03424370Eh |
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 | -2190.11544805 | Eh |
| Nuclear Repulsion | 2841.10588081 | Eh |
| Electronic Energy | -5031.22132885 | Eh |
| One Electron Energy | -8664.72159041 | Eh |
| Two Electron Energy | 3633.50026156 | Eh |
| Potential Energy | -4374.06438533 | Eh |
| Kinetic Energy | 2183.94893728 | Eh |
| Virial Ratio | 2.00282356 | |
| Dispersion correction | -0.023820940 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.65612 | 10.48226 | 0.82614 |
| y | 3.51826 | -4.27393 | -0.75567 |
| z | 0.81147 | -1.74936 | -0.93789 |
| μ [Debye] | 3.71241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11544805 | Eh |
| Final Single Point Energy | -2190.13926899 | |
| CPCM Dielectric | -0.0342437 | Eh |
| Nuclear Repulsion | 2841.10588081 | Eh |
| Dispersion correction | -0.023820940 | Eh |
Report data
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