GENERAL INFO
| Title: | carfentrazone-ethyl_CONF196_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364496 |
| 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 | 1.789959 |
| Cl2 | C18 | 1.729867 |
| F3 | C20 | 1.331424 |
| F4 | C22 | 1.350677 |
| F5 | C22 | 1.350185 |
| O6 | C24 | 1.317903 |
| O6 | C25 | 1.441588 |
| O7 | C17 | 1.210602 |
| O8 | C24 | 1.201287 |
| N9 | C17 | 1.363260 |
| N9 | C14 | 1.400829 |
| N9 | N11 | 1.365922 |
| N10 | C22 | 1.416236 |
| N10 | C17 | 1.387853 |
| N10 | C19 | 1.382870 |
| N11 | C19 | 1.282640 |
| C12 | C13 | 1.504447 |
| C12 | C18 | 1.393348 |
| C12 | C15 | 1.390899 |
| C13 | H27 | 1.090933 |
| C13 | C16 | 1.529513 |
| C13 | H28 | 1.088616 |
| C14 | C15 | 1.384617 |
| C14 | C20 | 1.387924 |
| C15 | H29 | 1.083492 |
| C16 | H30 | 1.089275 |
| C16 | C24 | 1.518731 |
| C18 | C21 | 1.386303 |
| C19 | C23 | 1.478467 |
| C20 | C21 | 1.376492 |
| C21 | H31 | 1.081962 |
| C22 | H32 | 1.088655 |
| C23 | H34 | 1.089614 |
| C23 | H35 | 1.087565 |
| C23 | H33 | 1.089688 |
| C25 | H37 | 1.088753 |
| C25 | C26 | 1.509060 |
| C25 | H36 | 1.090334 |
| C26 | H40 | 1.089517 |
| C26 | H39 | 1.090396 |
| C26 | H38 | 1.090897 |
Solvation input
| CPCM Dielectric | -0.03568461Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.11620720 | Eh |
| Nuclear Repulsion | 2798.79352458 | Eh |
| Electronic Energy | -4988.90973178 | Eh |
| One Electron Energy | -8579.44430466 | Eh |
| Two Electron Energy | 3590.53457288 | Eh |
| Potential Energy | -4374.02566743 | Eh |
| Kinetic Energy | 2183.90946023 | Eh |
| Virial Ratio | 2.00284203 | |
| Dispersion correction | -0.023584018 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.88719 | 5.11053 | 2.22334 |
| y | 7.43063 | -7.53227 | -0.10165 |
| z | 0.56311 | 0.10694 | 0.67005 |
| μ [Debye] | 5.90799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1162072 | Eh |
| Final Single Point Energy | -2190.13979122 | |
| CPCM Dielectric | -0.03568461 | Eh |
| Nuclear Repulsion | 2798.79352458 | Eh |
| Dispersion correction | -0.023584018 | Eh |
Report data
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