GENERAL INFO
| Title: | carfentrazone-ethyl_CONF186_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364559 |
| 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 | 1.795575 |
| Cl2 | C18 | 1.730114 |
| F3 | C20 | 1.326973 |
| F4 | C22 | 1.351050 |
| F5 | C22 | 1.348912 |
| O6 | C24 | 1.323111 |
| O6 | C25 | 1.433377 |
| O7 | C17 | 1.202469 |
| O8 | C24 | 1.198760 |
| N9 | C14 | 1.400990 |
| N9 | C17 | 1.370713 |
| N9 | N11 | 1.364724 |
| N10 | C19 | 1.383558 |
| N10 | C17 | 1.396463 |
| N10 | C22 | 1.411550 |
| N11 | C19 | 1.281471 |
| C12 | C13 | 1.499971 |
| C12 | C18 | 1.393135 |
| C12 | C15 | 1.388105 |
| C13 | H27 | 1.089633 |
| C13 | H28 | 1.093041 |
| C13 | C16 | 1.519765 |
| C14 | C20 | 1.386562 |
| C14 | C15 | 1.386300 |
| C15 | H29 | 1.082091 |
| C16 | H30 | 1.089506 |
| C16 | C24 | 1.519658 |
| C18 | C21 | 1.384094 |
| C19 | C23 | 1.480699 |
| C20 | C21 | 1.378784 |
| C21 | H31 | 1.080905 |
| C22 | H32 | 1.089491 |
| C23 | H35 | 1.089514 |
| C23 | H34 | 1.086789 |
| C23 | H33 | 1.089270 |
| C25 | H36 | 1.091092 |
| C25 | H37 | 1.089027 |
| C25 | C26 | 1.513833 |
| C26 | H39 | 1.089914 |
| C26 | H40 | 1.088475 |
| C26 | H38 | 1.090328 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09108764 | Eh |
| Nuclear Repulsion | 2688.51966174 | Eh |
| Electronic Energy | -4878.61074938 | Eh |
| One Electron Energy | -8359.22201307 | Eh |
| Two Electron Energy | 3480.61126369 | Eh |
| Potential Energy | -4374.06039536 | Eh |
| Kinetic Energy | 2183.96930772 | Eh |
| Virial Ratio | 2.00280305 | |
| Dispersion correction | -0.020313437 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.77186 | 25.17795 | -0.59391 |
| y | 22.96909 | -22.19927 | 0.76982 |
| z | 5.49694 | -5.79457 | -0.29763 |
| μ [Debye] | 2.58457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09108764 | Eh |
| Final Single Point Energy | -2190.11140108 | |
| Nuclear Repulsion | 2688.51966174 | Eh |
| Dispersion correction | -0.020313437 | Eh |
Report data
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