GENERAL INFO
| Title: | carfentrazone-ethyl_CONF243_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364391 |
| 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 | 1.801070 |
| Cl2 | C18 | 1.729273 |
| F3 | C20 | 1.332458 |
| F4 | C22 | 1.349976 |
| F5 | C22 | 1.350704 |
| O6 | C25 | 1.442151 |
| O6 | C24 | 1.315347 |
| O7 | C17 | 1.214071 |
| O8 | C24 | 1.206271 |
| N9 | C14 | 1.401904 |
| N9 | C17 | 1.361112 |
| N9 | N11 | 1.366886 |
| N10 | C19 | 1.382276 |
| N10 | C22 | 1.416637 |
| N10 | C17 | 1.386687 |
| N11 | C19 | 1.283233 |
| C12 | C13 | 1.499485 |
| C12 | C18 | 1.393397 |
| C12 | C15 | 1.388388 |
| C13 | H27 | 1.089006 |
| C13 | H28 | 1.092653 |
| C13 | C16 | 1.524807 |
| C14 | C20 | 1.385832 |
| C14 | C15 | 1.385654 |
| C15 | H29 | 1.081730 |
| C16 | H30 | 1.088630 |
| C16 | C24 | 1.515418 |
| C18 | C21 | 1.385662 |
| C19 | C23 | 1.476056 |
| C20 | C21 | 1.378269 |
| C21 | H31 | 1.081864 |
| C22 | H32 | 1.087819 |
| C23 | H34 | 1.088606 |
| C23 | H33 | 1.086711 |
| C23 | H35 | 1.089428 |
| C25 | H37 | 1.087845 |
| C25 | H36 | 1.089952 |
| C25 | C26 | 1.509033 |
| C26 | H40 | 1.090178 |
| C26 | H39 | 1.089173 |
| C26 | H38 | 1.089834 |
Solvation input
| CPCM Dielectric | -0.04110812Eh |
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 | -2190.10722145 | Eh |
| Nuclear Repulsion | 2708.42430675 | Eh |
| Electronic Energy | -4898.53152820 | Eh |
| One Electron Energy | -8399.06405356 | Eh |
| Two Electron Energy | 3500.53252537 | Eh |
| Potential Energy | -4374.02036335 | Eh |
| Kinetic Energy | 2183.91314191 | Eh |
| Virial Ratio | 2.00283623 | |
| Dispersion correction | -0.020770339 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.91725 | 19.46186 | 0.54461 |
| y | 29.66523 | -27.71844 | 1.94679 |
| z | 5.31119 | -4.51352 | 0.79768 |
| μ [Debye] | 5.52387 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10722145 | Eh |
| Final Single Point Energy | -2190.12799179 | |
| CPCM Dielectric | -0.04110812 | Eh |
| Nuclear Repulsion | 2708.42430675 | Eh |
| Dispersion correction | -0.020770339 | Eh |
Report data
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