GENERAL INFO
| Title: | carfentrazone-ethyl_CONF310_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364376 |
| 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 | 1.797611 |
| Cl2 | C18 | 1.729271 |
| F3 | C20 | 1.332481 |
| F4 | C22 | 1.352575 |
| F5 | C22 | 1.349373 |
| O6 | C25 | 1.443125 |
| O6 | C24 | 1.313993 |
| O7 | C17 | 1.214514 |
| O8 | C24 | 1.206663 |
| N9 | C14 | 1.402535 |
| N9 | C17 | 1.359567 |
| N9 | N11 | 1.366561 |
| N10 | C19 | 1.384385 |
| N10 | C22 | 1.417746 |
| N10 | C17 | 1.385953 |
| N11 | C19 | 1.283505 |
| C12 | C13 | 1.499251 |
| C12 | C18 | 1.393720 |
| C12 | C15 | 1.388651 |
| C13 | H27 | 1.089445 |
| C13 | H28 | 1.092778 |
| C13 | C16 | 1.526548 |
| C14 | C20 | 1.385259 |
| C14 | C15 | 1.385152 |
| C15 | H29 | 1.082239 |
| C16 | H30 | 1.088447 |
| C16 | C24 | 1.515167 |
| C18 | C21 | 1.385570 |
| C19 | C23 | 1.476440 |
| C20 | C21 | 1.377902 |
| C21 | H31 | 1.081718 |
| C22 | H32 | 1.087658 |
| C23 | H35 | 1.089184 |
| C23 | H34 | 1.089584 |
| C23 | H33 | 1.087008 |
| C25 | C26 | 1.506180 |
| C25 | H37 | 1.091361 |
| C25 | H36 | 1.091469 |
| C26 | H39 | 1.089996 |
| C26 | H38 | 1.089587 |
| C26 | H40 | 1.090110 |
Solvation input
| CPCM Dielectric | -0.04189761Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.10834818 | Eh |
| Nuclear Repulsion | 2703.48046693 | Eh |
| Electronic Energy | -4893.58881512 | Eh |
| One Electron Energy | -8389.07952866 | Eh |
| Two Electron Energy | 3495.49071354 | Eh |
| Potential Energy | -4374.00891487 | Eh |
| Kinetic Energy | 2183.90056668 | Eh |
| Virial Ratio | 2.00284252 | |
| Dispersion correction | -0.020436190 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.71117 | 17.36923 | 0.65805 |
| y | 29.32585 | -27.34849 | 1.97737 |
| z | 5.35662 | -4.96835 | 0.38827 |
| μ [Debye] | 5.38823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10834818 | Eh |
| Final Single Point Energy | -2190.12878437 | |
| CPCM Dielectric | -0.04189761 | Eh |
| Nuclear Repulsion | 2703.48046693 | Eh |
| Dispersion correction | -0.020436190 | Eh |
Report data
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