GENERAL INFO
| Title: | carfentrazone-ethyl_CONF198_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364554 |
| 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 | 1.796292 |
| Cl2 | C18 | 1.728947 |
| F3 | C20 | 1.327322 |
| F4 | C22 | 1.350788 |
| F5 | C22 | 1.349634 |
| O6 | C24 | 1.320856 |
| O6 | C25 | 1.433722 |
| O7 | C17 | 1.202602 |
| O8 | C24 | 1.199319 |
| N9 | C17 | 1.370245 |
| N9 | C14 | 1.400265 |
| N9 | N11 | 1.364525 |
| N10 | C19 | 1.382975 |
| N10 | C22 | 1.410692 |
| N10 | C17 | 1.395950 |
| N11 | C19 | 1.281004 |
| C12 | C18 | 1.394330 |
| C12 | C13 | 1.504481 |
| C12 | C15 | 1.389685 |
| C13 | C16 | 1.520587 |
| C13 | H28 | 1.089538 |
| C13 | H27 | 1.090268 |
| C14 | C20 | 1.386639 |
| C14 | C15 | 1.385932 |
| C15 | H29 | 1.081738 |
| C16 | C24 | 1.518797 |
| C16 | H30 | 1.089030 |
| C18 | C21 | 1.384945 |
| C19 | C23 | 1.480428 |
| C20 | C21 | 1.378855 |
| C21 | H31 | 1.080953 |
| C22 | H32 | 1.089623 |
| C23 | H35 | 1.089355 |
| C23 | H33 | 1.086510 |
| C23 | H34 | 1.089392 |
| C25 | C26 | 1.508852 |
| C25 | H37 | 1.092261 |
| C25 | H36 | 1.092012 |
| C26 | H40 | 1.089421 |
| C26 | H39 | 1.089350 |
| C26 | H38 | 1.089742 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09332446 | Eh |
| Nuclear Repulsion | 2749.21558051 | Eh |
| Electronic Energy | -4939.30890497 | Eh |
| One Electron Energy | -8480.45014756 | Eh |
| Two Electron Energy | 3541.14124259 | Eh |
| Potential Energy | -4374.07006405 | Eh |
| Kinetic Energy | 2183.97673959 | Eh |
| Virial Ratio | 2.00280066 | |
| Dispersion correction | -0.020670387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.26094 | 3.72615 | 0.46521 |
| y | 18.39645 | -18.10811 | 0.28834 |
| z | -1.11942 | 1.06007 | -0.05935 |
| μ [Debye] | 1.39932 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09332446 | Eh |
| Final Single Point Energy | -2190.11399484 | |
| Nuclear Repulsion | 2749.21558051 | Eh |
| Dispersion correction | -0.020670387 | Eh |
Report data
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