GENERAL INFO
| Title: | carfentrazone-ethyl_CONF196_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364408 |
| 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 | 1.788360 |
| Cl2 | C18 | 1.729404 |
| F3 | C20 | 1.332119 |
| F4 | C22 | 1.348937 |
| F5 | C22 | 1.350295 |
| O6 | C24 | 1.317614 |
| O6 | C25 | 1.442816 |
| O7 | C17 | 1.214267 |
| O8 | C24 | 1.203832 |
| N9 | C17 | 1.360750 |
| N9 | C14 | 1.401254 |
| N9 | N11 | 1.366820 |
| N10 | C22 | 1.416767 |
| N10 | C17 | 1.385954 |
| N10 | C19 | 1.383312 |
| N11 | C19 | 1.283367 |
| C12 | C13 | 1.504433 |
| C12 | C18 | 1.393012 |
| C12 | C15 | 1.390824 |
| C13 | H27 | 1.090427 |
| C13 | C16 | 1.530748 |
| C13 | H28 | 1.088220 |
| C14 | C15 | 1.383752 |
| C14 | C20 | 1.387642 |
| C15 | H29 | 1.083128 |
| C16 | H30 | 1.089051 |
| C16 | C24 | 1.518275 |
| C18 | C21 | 1.386501 |
| C19 | C23 | 1.476755 |
| C20 | C21 | 1.375752 |
| C21 | H31 | 1.081638 |
| C22 | H32 | 1.088131 |
| C23 | H34 | 1.089132 |
| C23 | H35 | 1.086753 |
| C23 | H33 | 1.089397 |
| C25 | H37 | 1.088117 |
| C25 | C26 | 1.509552 |
| C25 | H36 | 1.090178 |
| C26 | H40 | 1.089476 |
| C26 | H39 | 1.090209 |
| C26 | H38 | 1.090219 |
Solvation input
| CPCM Dielectric | -0.04327046Eh |
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 | -2190.10703027 | Eh |
| Nuclear Repulsion | 2809.45008087 | Eh |
| Electronic Energy | -4999.55711114 | Eh |
| One Electron Energy | -8600.77443701 | Eh |
| Two Electron Energy | 3601.21732587 | Eh |
| Potential Energy | -4374.01794514 | Eh |
| Kinetic Energy | 2183.91091487 | Eh |
| Virial Ratio | 2.00283716 | |
| Dispersion correction | -0.023942806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.86668 | 4.30375 | 2.43707 |
| y | 6.54801 | -6.83091 | -0.28290 |
| z | 0.24386 | 0.48177 | 0.72563 |
| μ [Debye] | 6.50317 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10703027 | Eh |
| Final Single Point Energy | -2190.13097307 | |
| CPCM Dielectric | -0.04327046 | Eh |
| Nuclear Repulsion | 2809.45008087 | Eh |
| Dispersion correction | -0.023942806 | Eh |
Report data
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