GENERAL INFO
| Title: | carfentrazone-ethyl_CONF154_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364567 |
| 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 | 1.797836 |
| Cl2 | C18 | 1.729243 |
| F3 | C20 | 1.327940 |
| F4 | C22 | 1.350102 |
| F5 | C22 | 1.349879 |
| O6 | C24 | 1.321857 |
| O6 | C25 | 1.432761 |
| O7 | C17 | 1.204027 |
| O8 | C24 | 1.199096 |
| N9 | C14 | 1.400669 |
| N9 | N11 | 1.365038 |
| N9 | C17 | 1.370877 |
| N10 | C17 | 1.394660 |
| N10 | C22 | 1.411106 |
| N10 | C19 | 1.383800 |
| N11 | C19 | 1.279850 |
| C12 | C13 | 1.504464 |
| C12 | C18 | 1.393057 |
| C12 | C15 | 1.390987 |
| C13 | C16 | 1.519511 |
| C13 | H28 | 1.089455 |
| C13 | H27 | 1.090607 |
| C14 | C20 | 1.388694 |
| C14 | C15 | 1.385995 |
| C15 | H29 | 1.080862 |
| C16 | C24 | 1.518404 |
| C16 | H30 | 1.089345 |
| C18 | C21 | 1.385590 |
| C19 | C23 | 1.480479 |
| C20 | C21 | 1.377508 |
| C21 | H31 | 1.080968 |
| C22 | H32 | 1.089692 |
| C23 | H35 | 1.089144 |
| C23 | H34 | 1.086571 |
| C23 | H33 | 1.089520 |
| C25 | H36 | 1.092241 |
| C25 | H37 | 1.092350 |
| C25 | C26 | 1.509506 |
| C26 | H40 | 1.089596 |
| C26 | H39 | 1.089559 |
| C26 | H38 | 1.089602 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09246087 | Eh |
| Nuclear Repulsion | 2726.89248170 | Eh |
| Electronic Energy | -4916.98494257 | Eh |
| One Electron Energy | -8435.89619251 | Eh |
| Two Electron Energy | 3518.91124994 | Eh |
| Potential Energy | -4374.06492355 | Eh |
| Kinetic Energy | 2183.97246268 | Eh |
| Virial Ratio | 2.00280223 | |
| Dispersion correction | -0.020481279 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.30746 | 5.70445 | 0.39698 |
| y | 16.59690 | -16.48832 | 0.10858 |
| z | 18.46540 | -17.08256 | 1.38284 |
| μ [Debye] | 3.66726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09246087 | Eh |
| Final Single Point Energy | -2190.11294215 | |
| Nuclear Repulsion | 2726.8924817 | Eh |
| Dispersion correction | -0.020481279 | Eh |
Report data
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