GENERAL INFO
| Title: | carfentrazone-ethyl_CONF131_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364432 |
| 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 | 1.792587 |
| Cl2 | C18 | 1.728218 |
| F3 | C20 | 1.331981 |
| F4 | C22 | 1.350718 |
| F5 | C22 | 1.350130 |
| O6 | C25 | 1.442967 |
| O6 | C24 | 1.314636 |
| O7 | C17 | 1.213218 |
| O8 | C24 | 1.206119 |
| N9 | C14 | 1.401158 |
| N9 | C17 | 1.362255 |
| N9 | N11 | 1.367162 |
| N10 | C22 | 1.415605 |
| N10 | C17 | 1.388079 |
| N10 | C19 | 1.382553 |
| N11 | C19 | 1.282432 |
| C12 | C18 | 1.393311 |
| C12 | C13 | 1.502717 |
| C12 | C15 | 1.388465 |
| C13 | H28 | 1.089680 |
| C13 | C16 | 1.529945 |
| C13 | H27 | 1.090054 |
| C14 | C20 | 1.386146 |
| C14 | C15 | 1.386405 |
| C15 | H29 | 1.082419 |
| C16 | H30 | 1.088238 |
| C16 | C24 | 1.516764 |
| C18 | C21 | 1.384577 |
| C19 | C23 | 1.476589 |
| C20 | C21 | 1.378719 |
| C21 | H31 | 1.081836 |
| C22 | H32 | 1.087836 |
| C23 | H34 | 1.089299 |
| C23 | H35 | 1.086893 |
| C23 | H33 | 1.089188 |
| C25 | H37 | 1.087994 |
| C25 | C26 | 1.509702 |
| C25 | H36 | 1.089890 |
| C26 | H38 | 1.089746 |
| C26 | H40 | 1.090422 |
| C26 | H39 | 1.089289 |
Solvation input
| CPCM Dielectric | -0.04001605Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.10645814 | Eh |
| Nuclear Repulsion | 2795.61614982 | Eh |
| Electronic Energy | -4985.72260796 | Eh |
| One Electron Energy | -8573.08826256 | Eh |
| Two Electron Energy | 3587.36565460 | Eh |
| Potential Energy | -4374.02073587 | Eh |
| Kinetic Energy | 2183.91427773 | Eh |
| Virial Ratio | 2.00283536 | |
| Dispersion correction | -0.023073914 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.59526 | 2.66792 | 1.07266 |
| y | 25.37135 | -23.46329 | 1.90806 |
| z | 4.60527 | -5.24583 | -0.64057 |
| μ [Debye] | 5.79709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10645814 | Eh |
| Final Single Point Energy | -2190.12953205 | |
| CPCM Dielectric | -0.04001605 | Eh |
| Nuclear Repulsion | 2795.61614982 | Eh |
| Dispersion correction | -0.023073914 | Eh |
Report data
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