GENERAL INFO
| Title: | carfentrazone-ethyl_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364449 |
| 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 | 1.791510 |
| Cl2 | C18 | 1.729027 |
| F3 | C20 | 1.330807 |
| F4 | C22 | 1.351380 |
| F5 | C22 | 1.348982 |
| O6 | C24 | 1.314741 |
| O6 | C25 | 1.443032 |
| O7 | C17 | 1.211802 |
| O8 | C24 | 1.202846 |
| N9 | C17 | 1.361714 |
| N9 | N11 | 1.366431 |
| N9 | C14 | 1.401328 |
| N10 | C22 | 1.415695 |
| N10 | C17 | 1.386833 |
| N10 | C19 | 1.383361 |
| N11 | C19 | 1.282010 |
| C12 | C15 | 1.390903 |
| C12 | C13 | 1.503522 |
| C12 | C18 | 1.393259 |
| C13 | H28 | 1.090551 |
| C13 | C16 | 1.528502 |
| C13 | H27 | 1.090323 |
| C14 | C15 | 1.386709 |
| C14 | C20 | 1.387347 |
| C15 | H29 | 1.082511 |
| C16 | H30 | 1.088819 |
| C16 | C24 | 1.518557 |
| C18 | C21 | 1.385214 |
| C19 | C23 | 1.477947 |
| C20 | C21 | 1.377177 |
| C21 | H31 | 1.081888 |
| C22 | H32 | 1.088595 |
| C23 | H35 | 1.089144 |
| C23 | H33 | 1.087158 |
| C23 | H34 | 1.089431 |
| C25 | H37 | 1.091610 |
| C25 | C26 | 1.505955 |
| C25 | H36 | 1.090154 |
| C26 | H40 | 1.090388 |
| C26 | H39 | 1.090330 |
| C26 | H38 | 1.090151 |
Solvation input
| CPCM Dielectric | -0.03200671Eh |
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 | -2190.11896880 | Eh |
| Nuclear Repulsion | 2792.88083997 | Eh |
| Electronic Energy | -4982.99980878 | Eh |
| One Electron Energy | -8567.83756024 | Eh |
| Two Electron Energy | 3584.83775146 | Eh |
| Potential Energy | -4374.03285294 | Eh |
| Kinetic Energy | 2183.91388413 | Eh |
| Virial Ratio | 2.00284127 | |
| Dispersion correction | -0.022427529 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.10333 | -2.49458 | 1.60875 |
| y | 8.64844 | -9.67749 | -1.02905 |
| z | 7.00963 | -6.04011 | 0.96952 |
| μ [Debye] | 5.44385 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1189688 | Eh |
| Final Single Point Energy | -2190.14139633 | |
| CPCM Dielectric | -0.03200671 | Eh |
| Nuclear Repulsion | 2792.88083997 | Eh |
| Dispersion correction | -0.022427529 | Eh |
Report data
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