GENERAL INFO
| Title: | carfentrazone-ethyl_CONF123_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/290230 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.786842 |
| Cl2 | C18 | 1.729077 |
| F3 | C20 | 1.327293 |
| F4 | C22 | 1.350801 |
| F5 | C22 | 1.350185 |
| O6 | C25 | 1.431045 |
| O6 | C24 | 1.318728 |
| O7 | C17 | 1.202257 |
| O8 | C24 | 1.199114 |
| N9 | C14 | 1.400161 |
| N9 | C17 | 1.370959 |
| N9 | N11 | 1.364629 |
| N10 | C22 | 1.410658 |
| N10 | C17 | 1.396863 |
| N10 | C19 | 1.382481 |
| N11 | C19 | 1.280835 |
| C12 | C13 | 1.500698 |
| C12 | C18 | 1.392982 |
| C12 | C15 | 1.388882 |
| C13 | C16 | 1.533064 |
| C13 | H27 | 1.091829 |
| C13 | H28 | 1.091092 |
| C14 | C20 | 1.386242 |
| C14 | C15 | 1.385619 |
| C15 | H29 | 1.081567 |
| C16 | C24 | 1.517987 |
| C16 | H30 | 1.089025 |
| C18 | C21 | 1.384072 |
| C19 | C23 | 1.480361 |
| C20 | C21 | 1.378678 |
| C21 | H31 | 1.080912 |
| C22 | H32 | 1.089783 |
| C23 | H33 | 1.089412 |
| C23 | H35 | 1.089321 |
| C23 | H34 | 1.086497 |
| C25 | C26 | 1.512531 |
| C25 | H36 | 1.090923 |
| C25 | H37 | 1.089221 |
| C26 | H38 | 1.090419 |
| C26 | H39 | 1.089529 |
| C26 | H40 | 1.088641 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08671286 | Eh |
| Nuclear Repulsion | 2805.46401049 | Eh |
| Electronic Energy | -4995.55072335 | Eh |
| One Electron Energy | -8593.15802215 | Eh |
| Two Electron Energy | 3597.60729880 | Eh |
| Potential Energy | -4374.08865730 | Eh |
| Kinetic Energy | 2184.00194444 | Eh |
| Virial Ratio | 2.00278606 | |
| Dispersion correction | -0.022860853 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.48326 | 16.85607 | 0.37281 |
| y | 15.34806 | -14.72379 | 0.62427 |
| z | 3.18505 | -3.38197 | -0.19692 |
| μ [Debye] | 1.91476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.08671286 | Eh |
| Nuclear Repulsion | 2805.46401049 | Eh |
| Dispersion correction | -0.022860853 | Eh |
Report data
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