GENERAL INFO
| Title: | carfentrazone-ethyl_CONF242_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364542 |
| 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 | 1.795791 |
| Cl2 | C18 | 1.730491 |
| F3 | C20 | 1.327264 |
| F4 | C22 | 1.350232 |
| F5 | C22 | 1.349665 |
| O6 | C25 | 1.432639 |
| O6 | C24 | 1.322488 |
| O7 | C17 | 1.202056 |
| O8 | C24 | 1.198513 |
| N9 | C14 | 1.400227 |
| N9 | C17 | 1.370726 |
| N9 | N11 | 1.364444 |
| N10 | C19 | 1.382236 |
| N10 | C22 | 1.411537 |
| N10 | C17 | 1.396782 |
| N11 | C19 | 1.281029 |
| C12 | C13 | 1.499998 |
| C12 | C18 | 1.392821 |
| C12 | C15 | 1.388304 |
| C13 | H27 | 1.089764 |
| C13 | H28 | 1.092409 |
| C13 | C16 | 1.520119 |
| C14 | C20 | 1.387009 |
| C14 | C15 | 1.386246 |
| C15 | H29 | 1.081860 |
| C16 | H30 | 1.090273 |
| C16 | C24 | 1.519208 |
| C18 | C21 | 1.384392 |
| C19 | C23 | 1.480447 |
| C20 | C21 | 1.378821 |
| C21 | H31 | 1.080907 |
| C22 | H32 | 1.089543 |
| C23 | H33 | 1.089371 |
| C23 | H35 | 1.086622 |
| C23 | H34 | 1.089349 |
| C25 | H37 | 1.092344 |
| C25 | H36 | 1.092097 |
| C25 | C26 | 1.509200 |
| C26 | H38 | 1.089300 |
| C26 | H40 | 1.089672 |
| C26 | H39 | 1.089445 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09162497 | Eh |
| Nuclear Repulsion | 2687.10989969 | Eh |
| Electronic Energy | -4877.20152465 | Eh |
| One Electron Energy | -8356.41661621 | Eh |
| Two Electron Energy | 3479.21509156 | Eh |
| Potential Energy | -4374.07016136 | Eh |
| Kinetic Energy | 2183.97853639 | Eh |
| Virial Ratio | 2.00279906 | |
| Dispersion correction | -0.020059281 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.93837 | 25.39345 | -0.54492 |
| y | 25.13915 | -24.17253 | 0.96662 |
| z | 3.35200 | -3.75469 | -0.40269 |
| μ [Debye] | 3.00045 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09162497 | Eh |
| Final Single Point Energy | -2190.11168425 | |
| Nuclear Repulsion | 2687.10989969 | Eh |
| Dispersion correction | -0.020059281 | Eh |
Report data
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