GENERAL INFO
| Title: | carfentrazone-ethyl_CONF227_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364544 |
| 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 | 1.793924 |
| Cl2 | C18 | 1.727356 |
| F3 | C20 | 1.326460 |
| F4 | C22 | 1.351120 |
| F5 | C22 | 1.348256 |
| O6 | C25 | 1.432789 |
| O6 | C24 | 1.326875 |
| O7 | C17 | 1.201818 |
| O8 | C24 | 1.196962 |
| N9 | N11 | 1.364572 |
| N9 | C14 | 1.399627 |
| N9 | C17 | 1.371143 |
| N10 | C19 | 1.382771 |
| N10 | C17 | 1.396435 |
| N10 | C22 | 1.411184 |
| N11 | C19 | 1.281414 |
| C12 | C15 | 1.388859 |
| C12 | C18 | 1.394033 |
| C12 | C13 | 1.503511 |
| C13 | H28 | 1.089547 |
| C13 | C16 | 1.525891 |
| C13 | H27 | 1.090569 |
| C14 | C15 | 1.385434 |
| C14 | C20 | 1.385999 |
| C15 | H29 | 1.081827 |
| C16 | H30 | 1.088534 |
| C16 | C24 | 1.517482 |
| C18 | C21 | 1.384675 |
| C19 | C23 | 1.480627 |
| C20 | C21 | 1.378975 |
| C21 | H31 | 1.080981 |
| C22 | H32 | 1.089593 |
| C23 | H35 | 1.089358 |
| C23 | H33 | 1.086673 |
| C23 | H34 | 1.089454 |
| C25 | C26 | 1.513075 |
| C25 | H36 | 1.091360 |
| C25 | H37 | 1.089484 |
| C26 | H40 | 1.090399 |
| C26 | H39 | 1.088204 |
| C26 | H38 | 1.089610 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08972515 | Eh |
| Nuclear Repulsion | 2783.10519818 | Eh |
| Electronic Energy | -4973.19492332 | Eh |
| One Electron Energy | -8547.89429157 | Eh |
| Two Electron Energy | 3574.69936825 | Eh |
| Potential Energy | -4374.07493181 | Eh |
| Kinetic Energy | 2183.98520666 | Eh |
| Virial Ratio | 2.00279513 | |
| Dispersion correction | -0.022009920 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00394 | 0.99181 | 0.98787 |
| y | 21.44740 | -20.95905 | 0.48834 |
| z | -7.43140 | 6.09907 | -1.33233 |
| μ [Debye] | 4.39480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.08972515 | Eh |
| Final Single Point Energy | -2190.11173507 | |
| Nuclear Repulsion | 2783.10519818 | Eh |
| Dispersion correction | -0.022009920 | Eh |
Report data
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