GENERAL INFO
| Title: | carfentrazone-ethyl_CONF149_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364425 |
| 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 | 1.787710 |
| Cl2 | C18 | 1.727106 |
| F3 | C20 | 1.331918 |
| F4 | C22 | 1.350003 |
| F5 | C22 | 1.350120 |
| O6 | C24 | 1.310032 |
| O6 | C25 | 1.442366 |
| O7 | C17 | 1.214685 |
| O8 | C24 | 1.208146 |
| N9 | C17 | 1.360268 |
| N9 | C14 | 1.402312 |
| N9 | N11 | 1.366521 |
| N10 | C17 | 1.386364 |
| N10 | C22 | 1.417603 |
| N10 | C19 | 1.383134 |
| N11 | C19 | 1.283470 |
| C12 | C15 | 1.391161 |
| C12 | C18 | 1.393986 |
| C12 | C13 | 1.502790 |
| C13 | H27 | 1.091908 |
| C13 | C16 | 1.534370 |
| C13 | H28 | 1.088993 |
| C14 | C20 | 1.385738 |
| C14 | C15 | 1.383955 |
| C15 | H29 | 1.083401 |
| C16 | C24 | 1.516166 |
| C16 | H30 | 1.088867 |
| C18 | C21 | 1.387214 |
| C19 | C23 | 1.476319 |
| C20 | C21 | 1.376920 |
| C21 | H31 | 1.081772 |
| C22 | H32 | 1.087850 |
| C23 | H34 | 1.089339 |
| C23 | H35 | 1.086853 |
| C23 | H33 | 1.089289 |
| C25 | C26 | 1.506143 |
| C25 | H36 | 1.091034 |
| C25 | H37 | 1.092185 |
| C26 | H38 | 1.089627 |
| C26 | H39 | 1.089806 |
| C26 | H40 | 1.089369 |
Solvation input
| CPCM Dielectric | -0.04084621Eh |
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 | -2190.10536782 | Eh |
| Nuclear Repulsion | 2873.05938479 | Eh |
| Electronic Energy | -5063.16475260 | Eh |
| One Electron Energy | -8728.27100397 | Eh |
| Two Electron Energy | 3665.10625137 | Eh |
| Potential Energy | -4374.02382432 | Eh |
| Kinetic Energy | 2183.91845650 | Eh |
| Virial Ratio | 2.00283294 | |
| Dispersion correction | -0.024729406 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.20748 | -3.04394 | 1.16354 |
| y | 11.70475 | -11.89900 | -0.19426 |
| z | 11.09035 | -9.82525 | 1.26510 |
| μ [Debye] | 4.39667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10536782 | Eh |
| Final Single Point Energy | -2190.13009722 | |
| CPCM Dielectric | -0.04084621 | Eh |
| Nuclear Repulsion | 2873.05938479 | Eh |
| Dispersion correction | -0.024729406 | Eh |
Report data
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