GENERAL INFO
| Title: | carfentrazone-ethyl_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364581 |
| 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 | 1.792559 |
| Cl2 | C18 | 1.726582 |
| F3 | C20 | 1.327418 |
| F4 | C22 | 1.349229 |
| F5 | C22 | 1.348393 |
| O6 | C24 | 1.321627 |
| O6 | C25 | 1.436165 |
| O7 | C17 | 1.206680 |
| O8 | C24 | 1.197963 |
| N9 | C17 | 1.367513 |
| N9 | C14 | 1.401857 |
| N9 | N11 | 1.365406 |
| N10 | C22 | 1.412666 |
| N10 | C17 | 1.392374 |
| N10 | C19 | 1.384154 |
| N11 | C19 | 1.280227 |
| C12 | C18 | 1.392593 |
| C12 | C15 | 1.390054 |
| C12 | C13 | 1.503476 |
| C13 | C16 | 1.526948 |
| C13 | H28 | 1.089537 |
| C13 | H27 | 1.091020 |
| C14 | C20 | 1.388392 |
| C14 | C15 | 1.386211 |
| C15 | H29 | 1.081360 |
| C16 | C24 | 1.517448 |
| C16 | H30 | 1.087920 |
| C18 | C21 | 1.384781 |
| C19 | C23 | 1.480330 |
| C20 | C21 | 1.377960 |
| C21 | H31 | 1.080981 |
| C22 | H32 | 1.089486 |
| C23 | H35 | 1.089400 |
| C23 | H33 | 1.086633 |
| C23 | H34 | 1.089343 |
| C25 | H37 | 1.090100 |
| C25 | H36 | 1.092030 |
| C25 | C26 | 1.508118 |
| C26 | H38 | 1.089599 |
| C26 | H40 | 1.088830 |
| C26 | H39 | 1.089722 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09230017 | Eh |
| Nuclear Repulsion | 2801.14541136 | Eh |
| Electronic Energy | -4991.23771153 | Eh |
| One Electron Energy | -8584.14358605 | Eh |
| Two Electron Energy | 3592.90587452 | Eh |
| Potential Energy | -4374.07271398 | Eh |
| Kinetic Energy | 2183.98041381 | Eh |
| Virial Ratio | 2.00279851 | |
| Dispersion correction | -0.023090952 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.90827 | -4.31640 | 1.59187 |
| y | 13.78880 | -14.05583 | -0.26703 |
| z | -3.28719 | 2.51348 | -0.77371 |
| μ [Debye] | 4.54974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09230017 | Eh |
| Final Single Point Energy | -2190.11539112 | |
| Nuclear Repulsion | 2801.14541136 | Eh |
| Dispersion correction | -0.023090952 | Eh |
Report data
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