GENERAL INFO
| Title: | carfentrazone-ethyl_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364531 |
| 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 | 1.791775 |
| Cl2 | C18 | 1.727032 |
| F3 | C20 | 1.327250 |
| F4 | C22 | 1.350493 |
| F5 | C22 | 1.347560 |
| O6 | C25 | 1.435944 |
| O6 | C24 | 1.322048 |
| O7 | C17 | 1.206187 |
| O8 | C24 | 1.198240 |
| N9 | C17 | 1.368882 |
| N9 | N11 | 1.365599 |
| N9 | C14 | 1.401816 |
| N10 | C22 | 1.412894 |
| N10 | C17 | 1.393098 |
| N10 | C19 | 1.384013 |
| N11 | C19 | 1.279957 |
| C12 | C15 | 1.389894 |
| C12 | C18 | 1.392274 |
| C12 | C13 | 1.503238 |
| C13 | H28 | 1.089534 |
| C13 | C16 | 1.527225 |
| C13 | H27 | 1.091020 |
| C14 | C15 | 1.386711 |
| C14 | C20 | 1.388719 |
| C15 | H29 | 1.081061 |
| C16 | H30 | 1.087881 |
| C16 | C24 | 1.517709 |
| C18 | C21 | 1.384432 |
| C19 | C23 | 1.480490 |
| C20 | C21 | 1.378122 |
| C21 | H31 | 1.080935 |
| C22 | H32 | 1.089577 |
| C23 | H33 | 1.089507 |
| C23 | H34 | 1.086552 |
| C23 | H35 | 1.089304 |
| C25 | H36 | 1.089841 |
| C25 | C26 | 1.512969 |
| C25 | H37 | 1.087800 |
| C26 | H40 | 1.090628 |
| C26 | H39 | 1.088406 |
| C26 | H38 | 1.089755 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09110649 | Eh |
| Nuclear Repulsion | 2790.82356330 | Eh |
| Electronic Energy | -4980.91466978 | Eh |
| One Electron Energy | -8563.63555783 | Eh |
| Two Electron Energy | 3582.72088805 | Eh |
| Potential Energy | -4374.06919576 | Eh |
| Kinetic Energy | 2183.97808928 | Eh |
| Virial Ratio | 2.00279903 | |
| Dispersion correction | -0.022749102 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.57308 | -1.04519 | 1.52789 |
| y | 14.31159 | -14.56439 | -0.25280 |
| z | 1.12015 | -1.71854 | -0.59839 |
| μ [Debye] | 4.22002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09110649 | Eh |
| Final Single Point Energy | -2190.11385559 | |
| Nuclear Repulsion | 2790.8235633 | Eh |
| Dispersion correction | -0.022749102 | Eh |
Report data
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