GENERAL INFO
| Title: | carfentrazone-ethyl_CONF302_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364377 |
| 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 | 1.783675 |
| Cl2 | C18 | 1.727605 |
| F3 | C20 | 1.332904 |
| F4 | C22 | 1.350773 |
| F5 | C22 | 1.348322 |
| O6 | C25 | 1.445408 |
| O6 | C24 | 1.319689 |
| O7 | C17 | 1.213534 |
| O8 | C24 | 1.202653 |
| N9 | N11 | 1.368089 |
| N9 | C14 | 1.402052 |
| N9 | C17 | 1.363223 |
| N10 | C19 | 1.382277 |
| N10 | C17 | 1.385586 |
| N10 | C22 | 1.417217 |
| N11 | C19 | 1.282642 |
| C12 | C15 | 1.389428 |
| C12 | C13 | 1.502624 |
| C12 | C18 | 1.394724 |
| C13 | H27 | 1.091401 |
| C13 | H28 | 1.088656 |
| C13 | C16 | 1.530766 |
| C14 | C20 | 1.385864 |
| C14 | C15 | 1.385561 |
| C15 | H29 | 1.081785 |
| C16 | C24 | 1.521838 |
| C16 | H30 | 1.091174 |
| C18 | C21 | 1.386734 |
| C19 | C23 | 1.476641 |
| C20 | C21 | 1.377874 |
| C21 | H31 | 1.081855 |
| C22 | H32 | 1.088083 |
| C23 | H34 | 1.089510 |
| C23 | H35 | 1.089165 |
| C23 | H33 | 1.086616 |
| C25 | C26 | 1.510286 |
| C25 | H36 | 1.090425 |
| C25 | H37 | 1.087787 |
| C26 | H38 | 1.090822 |
| C26 | H40 | 1.088820 |
| C26 | H39 | 1.089573 |
Solvation input
| CPCM Dielectric | -0.04674320Eh |
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 | -2190.10529835 | Eh |
| Nuclear Repulsion | 2836.34880008 | Eh |
| Electronic Energy | -5026.45409842 | Eh |
| One Electron Energy | -8655.25678322 | Eh |
| Two Electron Energy | 3628.80268479 | Eh |
| Potential Energy | -4374.00845251 | Eh |
| Kinetic Energy | 2183.90315416 | Eh |
| Virial Ratio | 2.00283994 | |
| Dispersion correction | -0.023713789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.57251 | -2.66322 | 0.90929 |
| y | 21.44206 | -20.09729 | 1.34477 |
| z | 19.78802 | -16.27402 | 3.51400 |
| μ [Debye] | 9.83890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10529835 | Eh |
| Final Single Point Energy | -2190.12901213 | |
| CPCM Dielectric | -0.0467432 | Eh |
| Nuclear Repulsion | 2836.34880008 | Eh |
| Dispersion correction | -0.023713789 | Eh |
Report data
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