GENERAL INFO
| Title: | carfentrazone-ethyl_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364548 |
| 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 | 1.790855 |
| Cl2 | C18 | 1.727432 |
| F3 | C20 | 1.328156 |
| F4 | C22 | 1.348523 |
| F5 | C22 | 1.349794 |
| O6 | C24 | 1.319885 |
| O6 | C25 | 1.437387 |
| O7 | C17 | 1.205418 |
| O8 | C24 | 1.198920 |
| N9 | C17 | 1.368808 |
| N9 | C14 | 1.400445 |
| N9 | N11 | 1.364812 |
| N10 | C22 | 1.410984 |
| N10 | C17 | 1.391681 |
| N10 | C19 | 1.383946 |
| N11 | C19 | 1.280357 |
| C12 | C15 | 1.390701 |
| C12 | C18 | 1.393118 |
| C12 | C13 | 1.503382 |
| C13 | H28 | 1.090069 |
| C13 | C16 | 1.524019 |
| C13 | H27 | 1.089424 |
| C14 | C15 | 1.385774 |
| C14 | C20 | 1.388037 |
| C15 | H29 | 1.081963 |
| C16 | H30 | 1.088995 |
| C16 | C24 | 1.521939 |
| C18 | C21 | 1.385469 |
| C19 | C23 | 1.480487 |
| C20 | C21 | 1.377646 |
| C21 | H31 | 1.080919 |
| C22 | H32 | 1.089448 |
| C23 | H34 | 1.089373 |
| C23 | H35 | 1.086452 |
| C23 | H33 | 1.089351 |
| C25 | C26 | 1.512828 |
| C25 | H36 | 1.089050 |
| C25 | H37 | 1.089554 |
| C26 | H40 | 1.089750 |
| C26 | H38 | 1.090543 |
| C26 | H39 | 1.088351 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09210051 | Eh |
| Nuclear Repulsion | 2787.56029827 | Eh |
| Electronic Energy | -4977.65239877 | Eh |
| One Electron Energy | -8557.26530194 | Eh |
| Two Electron Energy | 3579.61290317 | Eh |
| Potential Energy | -4374.08140300 | Eh |
| Kinetic Energy | 2183.98930249 | Eh |
| Virial Ratio | 2.00279434 | |
| Dispersion correction | -0.022255350 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.51190 | -1.34002 | 1.17188 |
| y | 14.28611 | -14.75428 | -0.46817 |
| z | 1.86184 | -1.43695 | 0.42489 |
| μ [Debye] | 3.38453 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09210051 | Eh |
| Final Single Point Energy | -2190.11435586 | |
| Nuclear Repulsion | 2787.56029827 | Eh |
| Dispersion correction | -0.022255350 | Eh |
Report data
This HTML file
