GENERAL INFO
| Title: | carfentrazone-ethyl_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364447 |
| 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 | 1.794101 |
| Cl2 | C18 | 1.730750 |
| F3 | C20 | 1.331481 |
| F4 | C22 | 1.350727 |
| F5 | C22 | 1.351293 |
| O6 | C24 | 1.312387 |
| O6 | C25 | 1.439036 |
| O7 | C17 | 1.211320 |
| O8 | C24 | 1.204242 |
| N9 | C14 | 1.400644 |
| N9 | N11 | 1.365132 |
| N9 | C17 | 1.361873 |
| N10 | C19 | 1.383522 |
| N10 | C22 | 1.413701 |
| N10 | C17 | 1.387874 |
| N11 | C19 | 1.282384 |
| C12 | C18 | 1.394847 |
| C12 | C13 | 1.502498 |
| C12 | C15 | 1.389748 |
| C13 | C16 | 1.534774 |
| C13 | H28 | 1.090500 |
| C13 | H27 | 1.090264 |
| C14 | C15 | 1.384595 |
| C14 | C20 | 1.385700 |
| C15 | H29 | 1.081722 |
| C16 | H30 | 1.088507 |
| C16 | C24 | 1.516951 |
| C18 | C21 | 1.386049 |
| C19 | C23 | 1.478039 |
| C20 | C21 | 1.376449 |
| C21 | H31 | 1.081919 |
| C22 | H32 | 1.088715 |
| C23 | H33 | 1.089645 |
| C23 | H35 | 1.087335 |
| C23 | H34 | 1.089646 |
| C25 | H37 | 1.092138 |
| C25 | H36 | 1.091808 |
| C25 | C26 | 1.506970 |
| C26 | H39 | 1.090894 |
| C26 | H40 | 1.090483 |
| C26 | H38 | 1.090035 |
Solvation input
| CPCM Dielectric | -0.03323120Eh |
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 | -2190.11406092 | Eh |
| Nuclear Repulsion | 2858.95044619 | Eh |
| Electronic Energy | -5049.06450711 | Eh |
| One Electron Energy | -8700.38442601 | Eh |
| Two Electron Energy | 3651.31991891 | Eh |
| Potential Energy | -4374.05041158 | Eh |
| Kinetic Energy | 2183.93635066 | Eh |
| Virial Ratio | 2.00282870 | |
| Dispersion correction | -0.024487596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.14015 | 7.11348 | 0.97333 |
| y | 5.85932 | -6.34499 | -0.48567 |
| z | -0.49244 | -0.57048 | -1.06292 |
| μ [Debye] | 3.86575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11406092 | Eh |
| Final Single Point Energy | -2190.13854852 | |
| CPCM Dielectric | -0.0332312 | Eh |
| Nuclear Repulsion | 2858.95044619 | Eh |
| Dispersion correction | -0.024487596 | Eh |
Report data
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