GENERAL INFO
| Title: | carfentrazone-ethyl_CONF194_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364556 |
| 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 | 1.797950 |
| Cl2 | C18 | 1.729328 |
| F3 | C20 | 1.327379 |
| F4 | C22 | 1.350865 |
| F5 | C22 | 1.349659 |
| O6 | C24 | 1.321074 |
| O6 | C25 | 1.433522 |
| O7 | C17 | 1.202528 |
| O8 | C24 | 1.199375 |
| N9 | C17 | 1.370548 |
| N9 | C14 | 1.400516 |
| N9 | N11 | 1.364598 |
| N10 | C19 | 1.382931 |
| N10 | C22 | 1.410922 |
| N10 | C17 | 1.396100 |
| N11 | C19 | 1.280922 |
| C12 | C18 | 1.394118 |
| C12 | C13 | 1.504613 |
| C12 | C15 | 1.389474 |
| C13 | C16 | 1.520145 |
| C13 | H28 | 1.089461 |
| C13 | H27 | 1.090286 |
| C14 | C20 | 1.386760 |
| C14 | C15 | 1.385793 |
| C15 | H29 | 1.081464 |
| C16 | C24 | 1.518738 |
| C16 | H30 | 1.089323 |
| C18 | C21 | 1.385025 |
| C19 | C23 | 1.480375 |
| C20 | C21 | 1.378932 |
| C21 | H31 | 1.080949 |
| C22 | H32 | 1.089640 |
| C23 | H35 | 1.089387 |
| C23 | H33 | 1.086552 |
| C23 | H34 | 1.089407 |
| C25 | H36 | 1.092299 |
| C25 | H37 | 1.092040 |
| C25 | C26 | 1.509103 |
| C26 | H40 | 1.089440 |
| C26 | H39 | 1.089448 |
| C26 | H38 | 1.089691 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09335284 | Eh |
| Nuclear Repulsion | 2743.94133401 | Eh |
| Electronic Energy | -4934.03468685 | Eh |
| One Electron Energy | -8469.96603543 | Eh |
| Two Electron Energy | 3535.93134858 | Eh |
| Potential Energy | -4374.06596468 | Eh |
| Kinetic Energy | 2183.97261185 | Eh |
| Virial Ratio | 2.00280257 | |
| Dispersion correction | -0.020573418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.20466 | 4.59114 | 0.38648 |
| y | 19.44353 | -19.05988 | 0.38366 |
| z | -1.57900 | 1.46217 | -0.11683 |
| μ [Debye] | 1.41569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09335284 | Eh |
| Final Single Point Energy | -2190.11392625 | |
| Nuclear Repulsion | 2743.94133401 | Eh |
| Dispersion correction | -0.020573418 | Eh |
Report data
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