GENERAL INFO
| Title: | carfentrazone-ethyl_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364371 |
| 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 | 1.793383 |
| Cl2 | C18 | 1.728544 |
| F3 | C20 | 1.331414 |
| F4 | C22 | 1.349240 |
| F5 | C22 | 1.350728 |
| O6 | C24 | 1.315191 |
| O6 | C25 | 1.444013 |
| O7 | C17 | 1.214181 |
| O8 | C24 | 1.205371 |
| N9 | C17 | 1.360848 |
| N9 | C14 | 1.401760 |
| N9 | N11 | 1.366453 |
| N10 | C17 | 1.386341 |
| N10 | C22 | 1.416413 |
| N10 | C19 | 1.382671 |
| N11 | C19 | 1.283161 |
| C12 | C15 | 1.389576 |
| C12 | C13 | 1.504165 |
| C12 | C18 | 1.394258 |
| C13 | C16 | 1.526380 |
| C13 | H28 | 1.089904 |
| C13 | H27 | 1.090577 |
| C14 | C20 | 1.385422 |
| C14 | C15 | 1.386050 |
| C15 | H29 | 1.082281 |
| C16 | C24 | 1.516880 |
| C16 | H30 | 1.087974 |
| C18 | C21 | 1.384727 |
| C19 | C23 | 1.477147 |
| C20 | C21 | 1.378310 |
| C21 | H31 | 1.081762 |
| C22 | H32 | 1.088076 |
| C23 | H35 | 1.089245 |
| C23 | H34 | 1.086727 |
| C23 | H33 | 1.089383 |
| C25 | H36 | 1.090284 |
| C25 | C26 | 1.509627 |
| C25 | H37 | 1.087750 |
| C26 | H39 | 1.090313 |
| C26 | H38 | 1.090413 |
| C26 | H40 | 1.088464 |
Solvation input
| CPCM Dielectric | -0.03919589Eh |
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 | -2190.10790227 | Eh |
| Nuclear Repulsion | 2801.22876391 | Eh |
| Electronic Energy | -4991.33666619 | Eh |
| One Electron Energy | -8584.39798744 | Eh |
| Two Electron Energy | 3593.06132126 | Eh |
| Potential Energy | -4374.02027466 | Eh |
| Kinetic Energy | 2183.91237239 | Eh |
| Virial Ratio | 2.00283689 | |
| Dispersion correction | -0.023653809 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.21496 | 0.90460 | 0.68964 |
| y | 18.25224 | -17.50834 | 0.74390 |
| z | 8.69215 | -7.46829 | 1.22386 |
| μ [Debye] | 4.04044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10790227 | Eh |
| Final Single Point Energy | -2190.13155608 | |
| CPCM Dielectric | -0.03919589 | Eh |
| Nuclear Repulsion | 2801.22876391 | Eh |
| Dispersion correction | -0.023653809 | Eh |
Report data
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