GENERAL INFO
| Title: | carfentrazone-ethyl_CONF218_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364401 |
| 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 | 1.796620 |
| Cl2 | C18 | 1.728588 |
| F3 | C20 | 1.331603 |
| F4 | C22 | 1.349795 |
| F5 | C22 | 1.350409 |
| O6 | C25 | 1.442097 |
| O6 | C24 | 1.315161 |
| O7 | C17 | 1.213697 |
| O8 | C24 | 1.205685 |
| N9 | N11 | 1.366974 |
| N9 | C14 | 1.401140 |
| N9 | C17 | 1.361687 |
| N10 | C19 | 1.383063 |
| N10 | C22 | 1.416399 |
| N10 | C17 | 1.386771 |
| N11 | C19 | 1.283157 |
| C12 | C18 | 1.394192 |
| C12 | C13 | 1.504244 |
| C12 | C15 | 1.389689 |
| C13 | H28 | 1.089459 |
| C13 | C16 | 1.526047 |
| C13 | H27 | 1.090464 |
| C14 | C15 | 1.386187 |
| C14 | C20 | 1.385746 |
| C15 | H29 | 1.082325 |
| C16 | H30 | 1.088377 |
| C16 | C24 | 1.516033 |
| C18 | C21 | 1.384508 |
| C19 | C23 | 1.476836 |
| C20 | C21 | 1.377919 |
| C21 | H31 | 1.081721 |
| C22 | H32 | 1.088105 |
| C23 | H35 | 1.089472 |
| C23 | H33 | 1.086866 |
| C23 | H34 | 1.089336 |
| C25 | H37 | 1.088045 |
| C25 | C26 | 1.509753 |
| C25 | H36 | 1.090402 |
| C26 | H39 | 1.090145 |
| C26 | H38 | 1.089291 |
| C26 | H40 | 1.089953 |
Solvation input
| CPCM Dielectric | -0.04096859Eh |
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 | -2190.10747556 | Eh |
| Nuclear Repulsion | 2776.41519286 | Eh |
| Electronic Energy | -4966.52266843 | Eh |
| One Electron Energy | -8534.59636058 | Eh |
| Two Electron Energy | 3568.07369215 | Eh |
| Potential Energy | -4374.01742907 | Eh |
| Kinetic Energy | 2183.90995351 | Eh |
| Virial Ratio | 2.00283781 | |
| Dispersion correction | -0.021988468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.61237 | 2.02651 | 1.41413 |
| y | 22.00130 | -21.16772 | 0.83358 |
| z | -7.15297 | 4.99339 | -2.15959 |
| μ [Debye] | 6.89499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10747556 | Eh |
| Final Single Point Energy | -2190.12946403 | |
| CPCM Dielectric | -0.04096859 | Eh |
| Nuclear Repulsion | 2776.41519286 | Eh |
| Dispersion correction | -0.021988468 | Eh |
Report data
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