GENERAL INFO
| Title: | Pyrifluquinazon_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351701 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H15F7N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C18 | 1.374692 |
| F2 | C23 | 1.329441 |
| F3 | C23 | 1.328952 |
| F4 | C23 | 1.330268 |
| F5 | C24 | 1.332120 |
| F6 | C24 | 1.327562 |
| F7 | C24 | 1.327441 |
| O8 | C22 | 1.213126 |
| O9 | C25 | 1.210292 |
| N10 | C22 | 1.347083 |
| N10 | C15 | 1.455302 |
| N10 | N12 | 1.383517 |
| N11 | C16 | 1.420454 |
| N11 | C22 | 1.418384 |
| N11 | C25 | 1.396419 |
| N12 | C26 | 1.465491 |
| N12 | H38 | 1.014002 |
| N13 | C32 | 1.329411 |
| N13 | C30 | 1.325421 |
| C14 | C16 | 1.385805 |
| C14 | C19 | 1.383960 |
| C14 | C15 | 1.494399 |
| C15 | H34 | 1.095869 |
| C15 | H33 | 1.086805 |
| C16 | C20 | 1.386915 |
| C17 | C19 | 1.391285 |
| C17 | C18 | 1.513058 |
| C17 | C21 | 1.392841 |
| C18 | C23 | 1.547033 |
| C18 | C24 | 1.547645 |
| C19 | H35 | 1.081125 |
| C20 | C21 | 1.384277 |
| C20 | H36 | 1.079496 |
| C21 | H37 | 1.080567 |
| C25 | C28 | 1.500140 |
| C26 | H40 | 1.092158 |
| C26 | C27 | 1.499313 |
| C26 | H39 | 1.093663 |
| C27 | C29 | 1.388350 |
| C27 | C30 | 1.391885 |
| C28 | H42 | 1.087678 |
| C28 | H41 | 1.089201 |
| C28 | H43 | 1.088798 |
| C29 | H44 | 1.084073 |
| C29 | C31 | 1.386370 |
| C30 | H45 | 1.086276 |
| C31 | C32 | 1.384757 |
| C31 | H46 | 1.081718 |
| C32 | H47 | 1.083796 |
Solvation input
| CPCM Dielectric | -0.03536863Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1801.67806507 | Eh |
| Nuclear Repulsion | 3678.35500529 | Eh |
| Electronic Energy | -5480.03307036 | Eh |
| One Electron Energy | -9797.16595479 | Eh |
| Two Electron Energy | 4317.13288444 | Eh |
| Potential Energy | -3596.67794864 | Eh |
| Kinetic Energy | 1794.99988357 | Eh |
| Virial Ratio | 2.00372044 | |
| Dispersion correction | -0.031756776 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.29158 | 54.35026 | -1.94132 |
| y | -6.10389 | 5.67465 | -0.42924 |
| z | -1.23418 | 2.10694 | 0.87276 |
| μ [Debye] | 5.51909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67806507 | Eh |
| Final Single Point Energy | -1801.70982185 | |
| CPCM Dielectric | -0.03536863 | Eh |
| Nuclear Repulsion | 3678.35500529 | Eh |
| Dispersion correction | -0.031756776 | Eh |
Report data
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