GENERAL INFO
| Title: | carfentrazone-ethyl_CONF162_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364422 |
| 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 | 1.804074 |
| Cl2 | C18 | 1.729716 |
| F3 | C20 | 1.332106 |
| F4 | C22 | 1.350459 |
| F5 | C22 | 1.348601 |
| O6 | C24 | 1.316254 |
| O6 | C25 | 1.442460 |
| O7 | C17 | 1.213491 |
| O8 | C24 | 1.205470 |
| N9 | C14 | 1.401371 |
| N9 | C17 | 1.360887 |
| N9 | N11 | 1.366523 |
| N10 | C19 | 1.382278 |
| N10 | C22 | 1.416803 |
| N10 | C17 | 1.386346 |
| N11 | C19 | 1.283237 |
| C12 | C13 | 1.500110 |
| C12 | C18 | 1.393704 |
| C12 | C15 | 1.389023 |
| C13 | C16 | 1.518682 |
| C13 | H27 | 1.089270 |
| C13 | H28 | 1.092898 |
| C14 | C20 | 1.386437 |
| C14 | C15 | 1.386536 |
| C15 | H29 | 1.081876 |
| C16 | C24 | 1.517211 |
| C16 | H30 | 1.088828 |
| C18 | C21 | 1.384869 |
| C19 | C23 | 1.476237 |
| C20 | C21 | 1.377780 |
| C21 | H31 | 1.081691 |
| C22 | H32 | 1.088282 |
| C23 | H33 | 1.088977 |
| C23 | H35 | 1.086575 |
| C23 | H34 | 1.089199 |
| C25 | H37 | 1.089904 |
| C25 | C26 | 1.509514 |
| C25 | H36 | 1.087978 |
| C26 | H38 | 1.089992 |
| C26 | H40 | 1.089606 |
| C26 | H39 | 1.089143 |
Solvation input
| CPCM Dielectric | -0.03984497Eh |
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 | -2190.10823348 | Eh |
| Nuclear Repulsion | 2697.70999748 | Eh |
| Electronic Energy | -4887.81823097 | Eh |
| One Electron Energy | -8377.94078578 | Eh |
| Two Electron Energy | 3490.12255481 | Eh |
| Potential Energy | -4374.02550240 | Eh |
| Kinetic Energy | 2183.91726892 | Eh |
| Virial Ratio | 2.00283480 | |
| Dispersion correction | -0.020525179 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.74967 | 22.01776 | -0.73191 |
| y | 27.38422 | -26.11691 | 1.26732 |
| z | 3.99303 | -4.53235 | -0.53932 |
| μ [Debye] | 3.96443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10823348 | Eh |
| Final Single Point Energy | -2190.12875866 | |
| CPCM Dielectric | -0.03984497 | Eh |
| Nuclear Repulsion | 2697.70999748 | Eh |
| Dispersion correction | -0.020525179 | Eh |
Report data
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