GENERAL INFO
| Title: | carfentrazone-ethyl_CONF192_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364557 |
| 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 | 1.798322 |
| Cl2 | C18 | 1.729360 |
| F3 | C20 | 1.327278 |
| F4 | C22 | 1.350820 |
| F5 | C22 | 1.349851 |
| O6 | C24 | 1.321009 |
| O6 | C25 | 1.433224 |
| O7 | C17 | 1.202477 |
| O8 | C24 | 1.199395 |
| N9 | C17 | 1.370342 |
| N9 | C14 | 1.400586 |
| N9 | N11 | 1.364652 |
| N10 | C19 | 1.382861 |
| N10 | C22 | 1.410425 |
| N10 | C17 | 1.396255 |
| N11 | C19 | 1.280860 |
| C12 | C18 | 1.394023 |
| C12 | C13 | 1.504416 |
| C12 | C15 | 1.389158 |
| C13 | C16 | 1.519964 |
| C13 | H28 | 1.089473 |
| C13 | H27 | 1.090398 |
| C14 | C20 | 1.386549 |
| C14 | C15 | 1.385394 |
| C15 | H29 | 1.081290 |
| C16 | C24 | 1.518749 |
| C16 | H30 | 1.089492 |
| C18 | C21 | 1.385183 |
| C19 | C23 | 1.480415 |
| C20 | C21 | 1.378949 |
| C21 | H31 | 1.080952 |
| C22 | H32 | 1.089621 |
| C23 | H33 | 1.089379 |
| C23 | H34 | 1.086559 |
| C23 | H35 | 1.089337 |
| C25 | H36 | 1.092347 |
| C25 | H37 | 1.091996 |
| C25 | C26 | 1.509169 |
| C26 | H38 | 1.089701 |
| C26 | H39 | 1.089443 |
| C26 | H40 | 1.089379 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09329350 | Eh |
| Nuclear Repulsion | 2740.10112762 | Eh |
| Electronic Energy | -4930.19442112 | Eh |
| One Electron Energy | -8462.33518333 | Eh |
| Two Electron Energy | 3532.14076220 | Eh |
| Potential Energy | -4374.07063757 | Eh |
| Kinetic Energy | 2183.97734407 | Eh |
| Virial Ratio | 2.00280037 | |
| Dispersion correction | -0.020524756 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.94447 | 5.26230 | 0.31783 |
| y | 19.82286 | -19.40879 | 0.41407 |
| z | -1.80303 | 1.64701 | -0.15602 |
| μ [Debye] | 1.38478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.0932935 | Eh |
| Final Single Point Energy | -2190.11381826 | |
| Nuclear Repulsion | 2740.10112762 | Eh |
| Dispersion correction | -0.020524756 | Eh |
Report data
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