GENERAL INFO
| Title: | Pyrifluquinazon_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351711 |
| 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 | 1.373852 |
| F2 | C23 | 1.328774 |
| F3 | C23 | 1.328345 |
| F4 | C23 | 1.330895 |
| F5 | C24 | 1.330496 |
| F6 | C24 | 1.328742 |
| F7 | C24 | 1.329411 |
| O8 | C22 | 1.214380 |
| O9 | C25 | 1.210710 |
| N10 | C22 | 1.345236 |
| N10 | C15 | 1.453914 |
| N10 | N12 | 1.386151 |
| N11 | C22 | 1.418430 |
| N11 | C25 | 1.393335 |
| N11 | C16 | 1.419293 |
| N12 | H38 | 1.012753 |
| N12 | C26 | 1.465932 |
| N13 | C32 | 1.329793 |
| N13 | C30 | 1.324160 |
| C14 | C16 | 1.385714 |
| C14 | C19 | 1.383144 |
| C14 | C15 | 1.495350 |
| C15 | H34 | 1.087503 |
| C15 | H33 | 1.095150 |
| C16 | C20 | 1.386247 |
| C17 | C18 | 1.513563 |
| C17 | C21 | 1.393423 |
| C17 | C19 | 1.390246 |
| C18 | C23 | 1.546959 |
| C18 | C24 | 1.544746 |
| C19 | H35 | 1.081299 |
| C20 | C21 | 1.384562 |
| C20 | H36 | 1.079733 |
| C21 | H37 | 1.079881 |
| C25 | C28 | 1.499753 |
| C26 | C27 | 1.502893 |
| C26 | H40 | 1.090954 |
| C26 | H39 | 1.092312 |
| C27 | C30 | 1.392269 |
| C27 | C29 | 1.388406 |
| C28 | H42 | 1.087505 |
| C28 | H43 | 1.089075 |
| C28 | H41 | 1.088901 |
| C29 | H44 | 1.083699 |
| C29 | C31 | 1.387213 |
| C30 | H45 | 1.086407 |
| C31 | H46 | 1.081819 |
| C31 | C32 | 1.384372 |
| C32 | H47 | 1.084478 |
Solvation input
| CPCM Dielectric | -0.03971232Eh |
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 | -1801.67922131 | Eh |
| Nuclear Repulsion | 3635.02582727 | Eh |
| Electronic Energy | -5436.70504859 | Eh |
| One Electron Energy | -9709.14569142 | Eh |
| Two Electron Energy | 4272.44064283 | Eh |
| Potential Energy | -3596.68289377 | Eh |
| Kinetic Energy | 1795.00367246 | Eh |
| Virial Ratio | 2.00371896 | |
| Dispersion correction | -0.030801938 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.23185 | 55.35177 | 0.11992 |
| y | -9.50863 | 8.70952 | -0.79911 |
| z | 2.55295 | -4.37594 | -1.82299 |
| μ [Debye] | 5.06847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67922131 | Eh |
| Final Single Point Energy | -1801.71002325 | |
| CPCM Dielectric | -0.03971232 | Eh |
| Nuclear Repulsion | 3635.02582727 | Eh |
| Dispersion correction | -0.030801938 | Eh |
Report data
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