GENERAL INFO
| Title: | carfentrazone-ethyl_CONF249_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364474 |
| 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 | 1.799005 |
| Cl2 | C18 | 1.729191 |
| F3 | C20 | 1.331315 |
| F4 | C22 | 1.351171 |
| F5 | C22 | 1.350301 |
| O6 | C25 | 1.440349 |
| O6 | C24 | 1.314978 |
| O7 | C17 | 1.211013 |
| O8 | C24 | 1.203964 |
| N9 | N11 | 1.365671 |
| N9 | C17 | 1.363026 |
| N9 | C14 | 1.399881 |
| N10 | C19 | 1.382753 |
| N10 | C17 | 1.387003 |
| N10 | C22 | 1.413446 |
| N11 | C19 | 1.282502 |
| C12 | C13 | 1.504999 |
| C12 | C18 | 1.394404 |
| C12 | C15 | 1.391482 |
| C13 | H27 | 1.091280 |
| C13 | C16 | 1.525001 |
| C13 | H28 | 1.087289 |
| C14 | C15 | 1.383987 |
| C14 | C20 | 1.386154 |
| C15 | H29 | 1.083275 |
| C16 | H30 | 1.088691 |
| C16 | C24 | 1.517597 |
| C18 | C21 | 1.387054 |
| C19 | C23 | 1.478108 |
| C20 | C21 | 1.376237 |
| C21 | H31 | 1.081859 |
| C22 | H32 | 1.088392 |
| C23 | H33 | 1.089718 |
| C23 | H34 | 1.089337 |
| C23 | H35 | 1.087342 |
| C25 | H37 | 1.090836 |
| C25 | C26 | 1.510820 |
| C25 | H36 | 1.088504 |
| C26 | H38 | 1.089323 |
| C26 | H40 | 1.089561 |
| C26 | H39 | 1.090977 |
Solvation input
| CPCM Dielectric | -0.03470665Eh |
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 | -2190.11529268 | Eh |
| Nuclear Repulsion | 2788.92623158 | Eh |
| Electronic Energy | -4979.04152426 | Eh |
| One Electron Energy | -8559.81870910 | Eh |
| Two Electron Energy | 3580.77718484 | Eh |
| Potential Energy | -4374.04164258 | Eh |
| Kinetic Energy | 2183.92634989 | Eh |
| Virial Ratio | 2.00283386 | |
| Dispersion correction | -0.023360358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.69714 | 9.92279 | 0.22565 |
| y | 14.52510 | -14.23567 | 0.28943 |
| z | -1.11250 | 1.28487 | 0.17237 |
| μ [Debye] | 1.03060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11529268 | Eh |
| Final Single Point Energy | -2190.13865304 | |
| CPCM Dielectric | -0.03470665 | Eh |
| Nuclear Repulsion | 2788.92623158 | Eh |
| Dispersion correction | -0.023360358 | Eh |
Report data
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