GENERAL INFO
| Title: | carfentrazone-ethyl_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364366 |
| 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 | 1.794002 |
| Cl2 | C18 | 1.730804 |
| F3 | C20 | 1.331960 |
| F4 | C22 | 1.350143 |
| F5 | C22 | 1.351243 |
| O6 | C25 | 1.440627 |
| O6 | C24 | 1.311949 |
| O7 | C17 | 1.214536 |
| O8 | C24 | 1.206291 |
| N9 | C14 | 1.401606 |
| N9 | N11 | 1.366276 |
| N9 | C17 | 1.359781 |
| N10 | C19 | 1.384493 |
| N10 | C22 | 1.416674 |
| N10 | C17 | 1.386731 |
| N11 | C19 | 1.283374 |
| C12 | C18 | 1.394740 |
| C12 | C13 | 1.502312 |
| C12 | C15 | 1.389899 |
| C13 | C16 | 1.533971 |
| C13 | H28 | 1.090064 |
| C13 | H27 | 1.090327 |
| C14 | C15 | 1.385356 |
| C14 | C20 | 1.385504 |
| C15 | H29 | 1.081474 |
| C16 | H30 | 1.088204 |
| C16 | C24 | 1.516312 |
| C18 | C21 | 1.384892 |
| C19 | C23 | 1.477016 |
| C20 | C21 | 1.376381 |
| C21 | H31 | 1.081596 |
| C22 | H32 | 1.088050 |
| C23 | H35 | 1.089465 |
| C23 | H34 | 1.087071 |
| C23 | H33 | 1.089518 |
| C25 | H37 | 1.091627 |
| C25 | C26 | 1.507051 |
| C25 | H36 | 1.091225 |
| C26 | H39 | 1.090958 |
| C26 | H40 | 1.089995 |
| C26 | H38 | 1.089483 |
Solvation input
| CPCM Dielectric | -0.04045850Eh |
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 | -2190.10497127 | Eh |
| Nuclear Repulsion | 2856.96745268 | Eh |
| Electronic Energy | -5047.07242395 | Eh |
| One Electron Energy | -8696.51538005 | Eh |
| Two Electron Energy | 3649.44295610 | Eh |
| Potential Energy | -4374.02564493 | Eh |
| Kinetic Energy | 2183.92067366 | Eh |
| Virial Ratio | 2.00283174 | |
| Dispersion correction | -0.024509757 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.80558 | 7.84943 | 1.04385 |
| y | 4.72748 | -5.42256 | -0.69507 |
| z | -0.12603 | -0.96697 | -1.09300 |
| μ [Debye] | 4.22842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10497127 | Eh |
| Final Single Point Energy | -2190.12948102 | |
| CPCM Dielectric | -0.0404585 | Eh |
| Nuclear Repulsion | 2856.96745268 | Eh |
| Dispersion correction | -0.024509757 | Eh |
Report data
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