GENERAL INFO
| Title: | carfentrazone-ethyl_CONF164_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364421 |
| 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 | 1.801780 |
| Cl2 | C18 | 1.728987 |
| F3 | C20 | 1.331957 |
| F4 | C22 | 1.351058 |
| F5 | C22 | 1.349964 |
| O6 | C24 | 1.315426 |
| O6 | C25 | 1.443392 |
| O7 | C17 | 1.213639 |
| O8 | C24 | 1.205546 |
| N9 | C17 | 1.362251 |
| N9 | C14 | 1.401435 |
| N9 | N11 | 1.366772 |
| N10 | C19 | 1.383722 |
| N10 | C17 | 1.387506 |
| N10 | C22 | 1.416098 |
| N11 | C19 | 1.282719 |
| C12 | C13 | 1.503698 |
| C12 | C18 | 1.394474 |
| C12 | C15 | 1.388771 |
| C13 | C16 | 1.521533 |
| C13 | H28 | 1.089725 |
| C13 | H27 | 1.089834 |
| C14 | C20 | 1.386033 |
| C14 | C15 | 1.386476 |
| C15 | H29 | 1.082006 |
| C16 | C24 | 1.519190 |
| C16 | H30 | 1.088366 |
| C18 | C21 | 1.384708 |
| C19 | C23 | 1.476731 |
| C20 | C21 | 1.378122 |
| C21 | H31 | 1.081788 |
| C22 | H32 | 1.088198 |
| C23 | H35 | 1.089276 |
| C23 | H33 | 1.086806 |
| C23 | H34 | 1.089275 |
| C25 | C26 | 1.510603 |
| C25 | H36 | 1.087757 |
| C25 | H37 | 1.090339 |
| C26 | H40 | 1.090171 |
| C26 | H39 | 1.089774 |
| C26 | H38 | 1.089093 |
Solvation input
| CPCM Dielectric | -0.03875873Eh |
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 | -2190.10846650 | Eh |
| Nuclear Repulsion | 2748.55739685 | Eh |
| Electronic Energy | -4938.66586336 | Eh |
| One Electron Energy | -8479.26162770 | Eh |
| Two Electron Energy | 3540.59576434 | Eh |
| Potential Energy | -4374.00221404 | Eh |
| Kinetic Energy | 2183.89374754 | Eh |
| Virial Ratio | 2.00284571 | |
| Dispersion correction | -0.021213858 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.69113 | 6.17332 | 0.48219 |
| y | 25.87518 | -24.71959 | 1.15559 |
| z | 8.17206 | -6.94352 | 1.22854 |
| μ [Debye] | 4.45881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1084665 | Eh |
| Final Single Point Energy | -2190.12968036 | |
| CPCM Dielectric | -0.03875873 | Eh |
| Nuclear Repulsion | 2748.55739685 | Eh |
| Dispersion correction | -0.021213858 | Eh |
Report data
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