GENERAL INFO
| Title: | carfentrazone-ethyl_CONF40_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364537 |
| 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 | 1.789841 |
| Cl2 | C18 | 1.727350 |
| F3 | C20 | 1.328112 |
| F4 | C22 | 1.348771 |
| F5 | C22 | 1.349693 |
| O6 | C24 | 1.319935 |
| O6 | C25 | 1.437667 |
| O7 | C17 | 1.205413 |
| O8 | C24 | 1.198742 |
| N9 | C17 | 1.368526 |
| N9 | C14 | 1.400373 |
| N9 | N11 | 1.364842 |
| N10 | C17 | 1.391788 |
| N10 | C22 | 1.411072 |
| N10 | C19 | 1.384090 |
| N11 | C19 | 1.280392 |
| C12 | C15 | 1.390421 |
| C12 | C18 | 1.393011 |
| C12 | C13 | 1.503406 |
| C13 | H28 | 1.090090 |
| C13 | C16 | 1.524359 |
| C13 | H27 | 1.089534 |
| C14 | C15 | 1.385707 |
| C14 | C20 | 1.388022 |
| C15 | H29 | 1.081885 |
| C16 | H30 | 1.089034 |
| C16 | C24 | 1.521830 |
| C18 | C21 | 1.385536 |
| C19 | C23 | 1.480314 |
| C20 | C21 | 1.377770 |
| C21 | H31 | 1.080940 |
| C22 | H32 | 1.089510 |
| C23 | H33 | 1.089396 |
| C23 | H34 | 1.086548 |
| C23 | H35 | 1.089428 |
| C25 | C26 | 1.512723 |
| C25 | H36 | 1.089130 |
| C25 | H37 | 1.089414 |
| C26 | H40 | 1.089849 |
| C26 | H38 | 1.090532 |
| C26 | H39 | 1.088243 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09198947 | Eh |
| Nuclear Repulsion | 2791.15178089 | Eh |
| Electronic Energy | -4981.24377035 | Eh |
| One Electron Energy | -8564.44581558 | Eh |
| Two Electron Energy | 3583.20204523 | Eh |
| Potential Energy | -4374.08277304 | Eh |
| Kinetic Energy | 2183.99078358 | Eh |
| Virial Ratio | 2.00279360 | |
| Dispersion correction | -0.022367893 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.55114 | -1.38482 | 1.16632 |
| y | 13.57701 | -14.10879 | -0.53178 |
| z | 3.12375 | -2.71170 | 0.41205 |
| μ [Debye] | 3.42235 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09198947 | Eh |
| Final Single Point Energy | -2190.11435736 | |
| Nuclear Repulsion | 2791.15178089 | Eh |
| Dispersion correction | -0.022367893 | Eh |
Report data
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