GENERAL INFO
| Title: | carfentrazone-ethyl_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364473 |
| 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 | 1.799495 |
| Cl2 | C18 | 1.729572 |
| F3 | C20 | 1.331096 |
| F4 | C22 | 1.350862 |
| F5 | C22 | 1.350121 |
| O6 | C24 | 1.315748 |
| O6 | C25 | 1.440977 |
| O7 | C17 | 1.211991 |
| O8 | C24 | 1.203173 |
| N9 | C17 | 1.363402 |
| N9 | N11 | 1.366567 |
| N9 | C14 | 1.401405 |
| N10 | C22 | 1.415126 |
| N10 | C17 | 1.386459 |
| N10 | C19 | 1.382959 |
| N11 | C19 | 1.281708 |
| C12 | C15 | 1.391611 |
| C12 | C13 | 1.505139 |
| C12 | C18 | 1.392985 |
| C13 | C16 | 1.523565 |
| C13 | H28 | 1.089950 |
| C13 | H27 | 1.091095 |
| C14 | C20 | 1.388446 |
| C14 | C15 | 1.387123 |
| C15 | H29 | 1.081665 |
| C16 | C24 | 1.518130 |
| C16 | H30 | 1.088010 |
| C18 | C21 | 1.385130 |
| C19 | C23 | 1.477830 |
| C20 | C21 | 1.376938 |
| C21 | H31 | 1.081924 |
| C22 | H32 | 1.087432 |
| C23 | H34 | 1.089460 |
| C23 | H35 | 1.087551 |
| C23 | H33 | 1.089656 |
| C25 | H36 | 1.090862 |
| C25 | H37 | 1.088636 |
| C25 | C26 | 1.509764 |
| C26 | H39 | 1.090860 |
| C26 | H40 | 1.090665 |
| C26 | H38 | 1.088886 |
Solvation input
| CPCM Dielectric | -0.03241357Eh |
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 | -2190.11748091 | Eh |
| Nuclear Repulsion | 2792.66447490 | Eh |
| Electronic Energy | -4982.78195581 | Eh |
| One Electron Energy | -8567.84781419 | Eh |
| Two Electron Energy | 3585.06585838 | Eh |
| Potential Energy | -4374.02467189 | Eh |
| Kinetic Energy | 2183.90719098 | Eh |
| Virial Ratio | 2.00284366 | |
| Dispersion correction | -0.022722346 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.04101 | -1.85964 | 1.18137 |
| y | 7.83786 | -8.79778 | -0.95992 |
| z | 7.20373 | -6.26460 | 0.93912 |
| μ [Debye] | 4.54621 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11748091 | Eh |
| Final Single Point Energy | -2190.14020326 | |
| CPCM Dielectric | -0.03241357 | Eh |
| Nuclear Repulsion | 2792.6644749 | Eh |
| Dispersion correction | -0.022722346 | Eh |
Report data
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