GENERAL INFO
| Title: | carfentrazone-ethyl_CONF310_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364540 |
| 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 | 1.790149 |
| Cl2 | C18 | 1.728402 |
| F3 | C20 | 1.327470 |
| F4 | C22 | 1.349807 |
| F5 | C22 | 1.349639 |
| O6 | C25 | 1.432566 |
| O6 | C24 | 1.323724 |
| O7 | C17 | 1.202483 |
| O8 | C24 | 1.198253 |
| N9 | C14 | 1.400124 |
| N9 | C17 | 1.370151 |
| N9 | N11 | 1.364110 |
| N10 | C19 | 1.383272 |
| N10 | C22 | 1.411545 |
| N10 | C17 | 1.396031 |
| N11 | C19 | 1.281303 |
| C12 | C13 | 1.500595 |
| C12 | C18 | 1.393775 |
| C12 | C15 | 1.388684 |
| C13 | H27 | 1.089891 |
| C13 | H28 | 1.093116 |
| C13 | C16 | 1.528619 |
| C14 | C20 | 1.386617 |
| C14 | C15 | 1.386044 |
| C15 | H29 | 1.081983 |
| C16 | H30 | 1.088588 |
| C16 | C24 | 1.517165 |
| C18 | C21 | 1.384400 |
| C19 | C23 | 1.480270 |
| C20 | C21 | 1.378478 |
| C21 | H31 | 1.080923 |
| C22 | H32 | 1.089390 |
| C23 | H35 | 1.089542 |
| C23 | H33 | 1.086722 |
| C23 | H34 | 1.089468 |
| C25 | C26 | 1.509284 |
| C25 | H37 | 1.092542 |
| C25 | H36 | 1.092119 |
| C26 | H39 | 1.089507 |
| C26 | H38 | 1.089711 |
| C26 | H40 | 1.089424 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09021473 | Eh |
| Nuclear Repulsion | 2697.65813742 | Eh |
| Electronic Energy | -4887.74835215 | Eh |
| One Electron Energy | -8377.32169020 | Eh |
| Two Electron Energy | 3489.57333805 | Eh |
| Potential Energy | -4374.06675348 | Eh |
| Kinetic Energy | 2183.97653875 | Eh |
| Virial Ratio | 2.00279933 | |
| Dispersion correction | -0.020341106 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.02410 | 18.38563 | 0.36153 |
| y | 29.57305 | -28.19374 | 1.37931 |
| z | 5.83837 | -5.55629 | 0.28208 |
| μ [Debye] | 3.69459 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09021473 | Eh |
| Final Single Point Energy | -2190.11055583 | |
| Nuclear Repulsion | 2697.65813742 | Eh |
| Dispersion correction | -0.020341106 | Eh |
Report data
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