GENERAL INFO
| Title: | carfentrazone-ethyl_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364538 |
| 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 | 1.792569 |
| Cl2 | C18 | 1.727020 |
| F3 | C20 | 1.327531 |
| F4 | C22 | 1.349238 |
| F5 | C22 | 1.350368 |
| O6 | C24 | 1.326887 |
| O6 | C25 | 1.431731 |
| O7 | C17 | 1.205513 |
| O8 | C24 | 1.197351 |
| N9 | C17 | 1.370394 |
| N9 | C14 | 1.400947 |
| N9 | N11 | 1.365491 |
| N10 | C17 | 1.393232 |
| N10 | C22 | 1.411685 |
| N10 | C19 | 1.383594 |
| N11 | C19 | 1.279503 |
| C12 | C18 | 1.392153 |
| C12 | C13 | 1.503019 |
| C12 | C15 | 1.389435 |
| C13 | H27 | 1.090110 |
| C13 | C16 | 1.526151 |
| C13 | H28 | 1.089672 |
| C14 | C20 | 1.389597 |
| C14 | C15 | 1.387063 |
| C15 | H29 | 1.080004 |
| C16 | H30 | 1.088771 |
| C16 | C24 | 1.518325 |
| C18 | C21 | 1.384491 |
| C19 | C23 | 1.480254 |
| C20 | C21 | 1.378279 |
| C21 | H31 | 1.081039 |
| C22 | H32 | 1.089574 |
| C23 | H34 | 1.089432 |
| C23 | H35 | 1.086590 |
| C23 | H33 | 1.089166 |
| C25 | C26 | 1.513756 |
| C25 | H37 | 1.090682 |
| C25 | H36 | 1.089184 |
| C26 | H40 | 1.089402 |
| C26 | H39 | 1.090463 |
| C26 | H38 | 1.090613 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08986832 | Eh |
| Nuclear Repulsion | 2805.36619229 | Eh |
| Electronic Energy | -4995.45606061 | Eh |
| One Electron Energy | -8592.33224619 | Eh |
| Two Electron Energy | 3596.87618558 | Eh |
| Potential Energy | -4374.06458030 | Eh |
| Kinetic Energy | 2183.97471197 | Eh |
| Virial Ratio | 2.00280001 | |
| Dispersion correction | -0.023538915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.49434 | -5.19534 | 1.29900 |
| y | 14.13985 | -13.89452 | 0.24532 |
| z | 9.06894 | -8.98086 | 0.08808 |
| μ [Debye] | 3.36762 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.08986832 | Eh |
| Final Single Point Energy | -2190.11340724 | |
| Nuclear Repulsion | 2805.36619229 | Eh |
| Dispersion correction | -0.023538915 | Eh |
Report data
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