GENERAL INFO
| Title: | carfentrazone-ethyl_CONF110_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364579 |
| 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 | 1.793014 |
| Cl2 | C18 | 1.727354 |
| F3 | C20 | 1.326524 |
| F4 | C22 | 1.350866 |
| F5 | C22 | 1.348350 |
| O6 | C25 | 1.432816 |
| O6 | C24 | 1.327331 |
| O7 | C17 | 1.201687 |
| O8 | C24 | 1.196955 |
| N9 | N11 | 1.364603 |
| N9 | C14 | 1.399816 |
| N9 | C17 | 1.371488 |
| N10 | C17 | 1.396294 |
| N10 | C19 | 1.382376 |
| N10 | C22 | 1.411855 |
| N11 | C19 | 1.281683 |
| C12 | C18 | 1.393900 |
| C12 | C15 | 1.388120 |
| C12 | C13 | 1.503219 |
| C13 | H28 | 1.089632 |
| C13 | H27 | 1.090509 |
| C13 | C16 | 1.526638 |
| C14 | C20 | 1.386249 |
| C14 | C15 | 1.385290 |
| C15 | H29 | 1.081244 |
| C16 | C24 | 1.518200 |
| C16 | H30 | 1.088564 |
| C18 | C21 | 1.384630 |
| C19 | C23 | 1.480607 |
| C20 | C21 | 1.379415 |
| C21 | H31 | 1.080971 |
| C22 | H32 | 1.089512 |
| C23 | H35 | 1.089485 |
| C23 | H33 | 1.089292 |
| C23 | H34 | 1.086628 |
| C25 | C26 | 1.514231 |
| C25 | H37 | 1.090673 |
| C25 | H36 | 1.089203 |
| C26 | H40 | 1.090499 |
| C26 | H39 | 1.090544 |
| C26 | H38 | 1.089224 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08964616 | Eh |
| Nuclear Repulsion | 2829.08463619 | Eh |
| Electronic Energy | -5019.17428236 | Eh |
| One Electron Energy | -8639.71723872 | Eh |
| Two Electron Energy | 3620.54295636 | Eh |
| Potential Energy | -4374.06889806 | Eh |
| Kinetic Energy | 2183.97925189 | Eh |
| Virial Ratio | 2.00279783 | |
| Dispersion correction | -0.024395074 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.16362 | -4.07449 | 1.08914 |
| y | 16.58071 | -16.17033 | 0.41038 |
| z | -7.99921 | 6.68081 | -1.31840 |
| μ [Debye] | 4.47011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.08964616 | Eh |
| Final Single Point Energy | -2190.11404124 | |
| Nuclear Repulsion | 2829.08463619 | Eh |
| Dispersion correction | -0.024395074 | Eh |
Report data
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