GENERAL INFO
| Title: | carfentrazone-ethyl_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364553 |
| 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 | 1.791817 |
| Cl2 | C18 | 1.726868 |
| F3 | C20 | 1.327130 |
| F4 | C22 | 1.350948 |
| F5 | C22 | 1.347936 |
| O6 | C25 | 1.435981 |
| O6 | C24 | 1.322359 |
| O7 | C17 | 1.206122 |
| O8 | C24 | 1.198123 |
| N9 | C17 | 1.368541 |
| N9 | N11 | 1.365536 |
| N9 | C14 | 1.401902 |
| N10 | C17 | 1.393526 |
| N10 | C22 | 1.412202 |
| N10 | C19 | 1.384375 |
| N11 | C19 | 1.279906 |
| C12 | C15 | 1.389855 |
| C12 | C18 | 1.392494 |
| C12 | C13 | 1.503244 |
| C13 | H28 | 1.089563 |
| C13 | C16 | 1.526738 |
| C13 | H27 | 1.091036 |
| C14 | C15 | 1.386633 |
| C14 | C20 | 1.388414 |
| C15 | H29 | 1.081119 |
| C16 | H30 | 1.087866 |
| C16 | C24 | 1.517695 |
| C18 | C21 | 1.384481 |
| C19 | C23 | 1.480470 |
| C20 | C21 | 1.378131 |
| C21 | H31 | 1.080933 |
| C22 | H32 | 1.089580 |
| C23 | H33 | 1.089500 |
| C23 | H34 | 1.086570 |
| C23 | H35 | 1.089312 |
| C25 | H36 | 1.089962 |
| C25 | C26 | 1.513016 |
| C25 | H37 | 1.088048 |
| C26 | H39 | 1.090614 |
| C26 | H38 | 1.088421 |
| C26 | H40 | 1.089829 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09121690 | Eh |
| Nuclear Repulsion | 2789.69844357 | Eh |
| Electronic Energy | -4979.78966046 | Eh |
| One Electron Energy | -8561.36978673 | Eh |
| Two Electron Energy | 3581.58012626 | Eh |
| Potential Energy | -4374.06883069 | Eh |
| Kinetic Energy | 2183.97761379 | Eh |
| Virial Ratio | 2.00279930 | |
| Dispersion correction | -0.022719128 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.70344 | -1.17016 | 1.53328 |
| y | 14.44458 | -14.73271 | -0.28813 |
| z | 0.54112 | -1.12405 | -0.58293 |
| μ [Debye] | 4.23328 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.0912169 | Eh |
| Final Single Point Energy | -2190.11393603 | |
| Nuclear Repulsion | 2789.69844357 | Eh |
| Dispersion correction | -0.022719128 | Eh |
Report data
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