GENERAL INFO
| Title: | carfentrazone-ethyl_CONF134_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364572 |
| 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 | 1.778523 |
| Cl2 | C18 | 1.724328 |
| F3 | C20 | 1.327510 |
| F4 | C22 | 1.350126 |
| F5 | C22 | 1.349059 |
| O6 | C24 | 1.312087 |
| O6 | C25 | 1.434875 |
| O7 | C17 | 1.202035 |
| O8 | C24 | 1.202407 |
| N9 | C14 | 1.401337 |
| N9 | C17 | 1.369349 |
| N9 | N11 | 1.364709 |
| N10 | C22 | 1.411977 |
| N10 | C17 | 1.397768 |
| N10 | C19 | 1.381930 |
| N11 | C19 | 1.281727 |
| C12 | C15 | 1.390879 |
| C12 | C13 | 1.502476 |
| C12 | C18 | 1.394493 |
| C13 | C16 | 1.535013 |
| C13 | H27 | 1.092335 |
| C13 | H28 | 1.089137 |
| C14 | C20 | 1.385845 |
| C14 | C15 | 1.383990 |
| C15 | H29 | 1.083444 |
| C16 | C24 | 1.520005 |
| C16 | H30 | 1.090204 |
| C18 | C21 | 1.387054 |
| C19 | C23 | 1.480399 |
| C20 | C21 | 1.377604 |
| C21 | H31 | 1.080895 |
| C22 | H32 | 1.089657 |
| C23 | H34 | 1.089274 |
| C23 | H35 | 1.086739 |
| C23 | H33 | 1.089363 |
| C25 | C26 | 1.508485 |
| C25 | H36 | 1.092356 |
| C25 | H37 | 1.091002 |
| C26 | H40 | 1.089245 |
| C26 | H38 | 1.089379 |
| C26 | H39 | 1.089738 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08749893 | Eh |
| Nuclear Repulsion | 2853.24513861 | Eh |
| Electronic Energy | -5043.33263754 | Eh |
| One Electron Energy | -8688.51436142 | Eh |
| Two Electron Energy | 3645.18172388 | Eh |
| Potential Energy | -4374.08425957 | Eh |
| Kinetic Energy | 2183.99676064 | Eh |
| Virial Ratio | 2.00278880 | |
| Dispersion correction | -0.024218964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.39612 | 0.08545 | 0.48157 |
| y | 22.43462 | -21.48523 | 0.94939 |
| z | 4.28809 | -4.21125 | 0.07684 |
| μ [Debye] | 2.71290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.08749893 | Eh |
| Final Single Point Energy | -2190.1117179 | |
| Nuclear Repulsion | 2853.24513861 | Eh |
| Dispersion correction | -0.024218964 | Eh |
Report data
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