GENERAL INFO
| Title: | carfentrazone-ethyl_CONF215_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364491 |
| 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 | 1.791968 |
| Cl2 | C18 | 1.729986 |
| F3 | C20 | 1.330744 |
| F4 | C22 | 1.351594 |
| F5 | C22 | 1.349011 |
| O6 | C24 | 1.312022 |
| O6 | C25 | 1.440537 |
| O7 | C17 | 1.210848 |
| O8 | C24 | 1.205258 |
| N9 | N11 | 1.365432 |
| N9 | C17 | 1.362699 |
| N9 | C14 | 1.401499 |
| N10 | C19 | 1.383549 |
| N10 | C17 | 1.387746 |
| N10 | C22 | 1.415663 |
| N11 | C19 | 1.282785 |
| C12 | C13 | 1.503728 |
| C12 | C18 | 1.393756 |
| C12 | C15 | 1.390738 |
| C13 | H27 | 1.090495 |
| C13 | H28 | 1.089753 |
| C13 | C16 | 1.533123 |
| C14 | C20 | 1.386299 |
| C14 | C15 | 1.385057 |
| C15 | H29 | 1.083262 |
| C16 | H30 | 1.089407 |
| C16 | C24 | 1.516284 |
| C18 | C21 | 1.385485 |
| C19 | C23 | 1.477939 |
| C20 | C21 | 1.376776 |
| C21 | H31 | 1.081867 |
| C22 | H32 | 1.088924 |
| C23 | H34 | 1.089762 |
| C23 | H33 | 1.087298 |
| C23 | H35 | 1.089472 |
| C25 | C26 | 1.506183 |
| C25 | H36 | 1.091984 |
| C25 | H37 | 1.091270 |
| C26 | H38 | 1.090387 |
| C26 | H40 | 1.090379 |
| C26 | H39 | 1.090147 |
Solvation input
| CPCM Dielectric | -0.03504429Eh |
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 | -2190.11710279 | Eh |
| Nuclear Repulsion | 2737.09432166 | Eh |
| Electronic Energy | -4927.21142446 | Eh |
| One Electron Energy | -8456.57286449 | Eh |
| Two Electron Energy | 3529.36144003 | Eh |
| Potential Energy | -4374.03160377 | Eh |
| Kinetic Energy | 2183.91450098 | Eh |
| Virial Ratio | 2.00284013 | |
| Dispersion correction | -0.021763413 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.39133 | 20.45910 | 0.06777 |
| y | 11.63092 | -10.87763 | 0.75329 |
| z | -2.41514 | 2.79297 | 0.37783 |
| μ [Debye] | 2.14898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11710279 | Eh |
| Final Single Point Energy | -2190.13886621 | |
| CPCM Dielectric | -0.03504429 | Eh |
| Nuclear Repulsion | 2737.09432166 | Eh |
| Dispersion correction | -0.021763413 | Eh |
Report data
This HTML file
