GENERAL INFO
| Title: | carfentrazone-ethyl_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364529 |
| 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 | 1.795741 |
| Cl2 | C18 | 1.728972 |
| F3 | C20 | 1.330863 |
| F4 | C22 | 1.352828 |
| F5 | C22 | 1.349281 |
| O6 | C24 | 1.313836 |
| O6 | C25 | 1.441183 |
| O7 | C17 | 1.212172 |
| O8 | C24 | 1.204247 |
| N9 | C17 | 1.363093 |
| N9 | C14 | 1.401421 |
| N9 | N11 | 1.367091 |
| N10 | C17 | 1.387271 |
| N10 | C22 | 1.415313 |
| N10 | C19 | 1.383789 |
| N11 | C19 | 1.281573 |
| C12 | C15 | 1.390744 |
| C12 | C13 | 1.504327 |
| C12 | C18 | 1.393084 |
| C13 | C16 | 1.528920 |
| C13 | H28 | 1.089762 |
| C13 | H27 | 1.091169 |
| C14 | C20 | 1.388061 |
| C14 | C15 | 1.387202 |
| C15 | H29 | 1.082103 |
| C16 | C24 | 1.515411 |
| C16 | H30 | 1.087835 |
| C18 | C21 | 1.384709 |
| C19 | C23 | 1.478280 |
| C20 | C21 | 1.377283 |
| C21 | H31 | 1.082019 |
| C22 | H32 | 1.088594 |
| C23 | H35 | 1.089592 |
| C23 | H33 | 1.087341 |
| C23 | H34 | 1.089531 |
| C25 | H37 | 1.090699 |
| C25 | H36 | 1.091829 |
| C25 | C26 | 1.505934 |
| C26 | H38 | 1.090357 |
| C26 | H40 | 1.090079 |
| C26 | H39 | 1.090072 |
Solvation input
| CPCM Dielectric | -0.03095172Eh |
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 | -2190.11809753 | Eh |
| Nuclear Repulsion | 2798.27441742 | Eh |
| Electronic Energy | -4988.39251495 | Eh |
| One Electron Energy | -8578.72282480 | Eh |
| Two Electron Energy | 3590.33030985 | Eh |
| Potential Energy | -4374.02373965 | Eh |
| Kinetic Energy | 2183.90564212 | Eh |
| Virial Ratio | 2.00284465 | |
| Dispersion correction | -0.022940308 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.50436 | -3.52201 | 1.98234 |
| y | 13.79084 | -13.93675 | -0.14590 |
| z | -1.71565 | 0.73620 | -0.97945 |
| μ [Debye] | 5.63241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11809753 | Eh |
| Final Single Point Energy | -2190.14103784 | |
| CPCM Dielectric | -0.03095172 | Eh |
| Nuclear Repulsion | 2798.27441742 | Eh |
| Dispersion correction | -0.022940308 | Eh |
Report data
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