GENERAL INFO
| Title: | carfentrazone-ethyl_CONF168_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364418 |
| 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 | 1.801934 |
| Cl2 | C18 | 1.729384 |
| F3 | C20 | 1.332585 |
| F4 | C22 | 1.348797 |
| F5 | C22 | 1.351091 |
| O6 | C25 | 1.443439 |
| O6 | C24 | 1.316507 |
| O7 | C17 | 1.214415 |
| O8 | C24 | 1.205564 |
| N9 | N11 | 1.366752 |
| N9 | C14 | 1.402703 |
| N9 | C17 | 1.360453 |
| N10 | C19 | 1.383597 |
| N10 | C22 | 1.416540 |
| N10 | C17 | 1.387252 |
| N11 | C19 | 1.283181 |
| C12 | C13 | 1.499992 |
| C12 | C18 | 1.393717 |
| C12 | C15 | 1.388741 |
| C13 | H27 | 1.089485 |
| C13 | H28 | 1.092835 |
| C13 | C16 | 1.518818 |
| C14 | C20 | 1.385370 |
| C14 | C15 | 1.386147 |
| C15 | H29 | 1.082252 |
| C16 | H30 | 1.089511 |
| C16 | C24 | 1.518368 |
| C18 | C21 | 1.385327 |
| C19 | C23 | 1.476676 |
| C20 | C21 | 1.377959 |
| C21 | H31 | 1.081796 |
| C22 | H32 | 1.087952 |
| C23 | H34 | 1.089350 |
| C23 | H33 | 1.086858 |
| C23 | H35 | 1.089291 |
| C25 | H36 | 1.090442 |
| C25 | H37 | 1.088074 |
| C25 | C26 | 1.509853 |
| C26 | H38 | 1.089107 |
| C26 | H39 | 1.090280 |
| C26 | H40 | 1.089785 |
Solvation input
| CPCM Dielectric | -0.03977120Eh |
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 | -2190.10827676 | Eh |
| Nuclear Repulsion | 2694.80422334 | Eh |
| Electronic Energy | -4884.91250009 | Eh |
| One Electron Energy | -8372.09188116 | Eh |
| Two Electron Energy | 3487.17938106 | Eh |
| Potential Energy | -4374.00796940 | Eh |
| Kinetic Energy | 2183.89969265 | Eh |
| Virial Ratio | 2.00284289 | |
| Dispersion correction | -0.020334867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.72553 | 24.14950 | -0.57603 |
| y | 17.27967 | -16.86017 | 0.41950 |
| z | 16.56510 | -15.56287 | 1.00223 |
| μ [Debye] | 3.12575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10827676 | Eh |
| Final Single Point Energy | -2190.12861163 | |
| CPCM Dielectric | -0.0397712 | Eh |
| Nuclear Repulsion | 2694.80422334 | Eh |
| Dispersion correction | -0.020334867 | Eh |
Report data
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