GENERAL INFO
| Title: | carfentrazone-ethyl_CONF157_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364565 |
| 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 | 1.796500 |
| Cl2 | C18 | 1.729126 |
| F3 | C20 | 1.327742 |
| F4 | C22 | 1.349420 |
| F5 | C22 | 1.350676 |
| O6 | C24 | 1.321913 |
| O6 | C25 | 1.432870 |
| O7 | C17 | 1.203852 |
| O8 | C24 | 1.198976 |
| N9 | C17 | 1.369537 |
| N9 | C14 | 1.401129 |
| N9 | N11 | 1.365402 |
| N10 | C19 | 1.383811 |
| N10 | C22 | 1.411035 |
| N10 | C17 | 1.395533 |
| N11 | C19 | 1.280075 |
| C12 | C13 | 1.504303 |
| C12 | C18 | 1.392969 |
| C12 | C15 | 1.390798 |
| C13 | H28 | 1.089412 |
| C13 | C16 | 1.520481 |
| C13 | H27 | 1.090635 |
| C14 | C15 | 1.384880 |
| C14 | C20 | 1.387907 |
| C15 | H29 | 1.080998 |
| C16 | C24 | 1.518671 |
| C16 | H30 | 1.089052 |
| C18 | C21 | 1.386150 |
| C19 | C23 | 1.480376 |
| C20 | C21 | 1.377843 |
| C21 | H31 | 1.081032 |
| C22 | H32 | 1.089777 |
| C23 | H34 | 1.089229 |
| C23 | H33 | 1.086682 |
| C23 | H35 | 1.089531 |
| C25 | H36 | 1.092082 |
| C25 | C26 | 1.509538 |
| C25 | H37 | 1.092115 |
| C26 | H39 | 1.089579 |
| C26 | H40 | 1.089405 |
| C26 | H38 | 1.089584 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09245824 | Eh |
| Nuclear Repulsion | 2737.30139043 | Eh |
| Electronic Energy | -4927.39384866 | Eh |
| One Electron Energy | -8456.64564465 | Eh |
| Two Electron Energy | 3529.25179599 | Eh |
| Potential Energy | -4374.06543924 | Eh |
| Kinetic Energy | 2183.97298100 | Eh |
| Virial Ratio | 2.00280199 | |
| Dispersion correction | -0.020681423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.27139 | 4.66284 | 0.39145 |
| y | 14.60916 | -14.61504 | -0.00588 |
| z | 19.48628 | -18.07822 | 1.40805 |
| μ [Debye] | 3.71475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09245824 | Eh |
| Final Single Point Energy | -2190.11313966 | |
| Nuclear Repulsion | 2737.30139043 | Eh |
| Dispersion correction | -0.020681423 | Eh |
Report data
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