GENERAL INFO
| Title: | Pyrifluquinazon_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351689 |
| 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 | 1.372510 |
| F2 | C23 | 1.331046 |
| F3 | C23 | 1.328787 |
| F4 | C23 | 1.328438 |
| F5 | C24 | 1.328803 |
| F6 | C24 | 1.329896 |
| F7 | C24 | 1.330045 |
| O8 | C22 | 1.212686 |
| O9 | C25 | 1.210499 |
| N10 | C15 | 1.454416 |
| N10 | N12 | 1.385026 |
| N10 | C22 | 1.346166 |
| N11 | C22 | 1.422570 |
| N11 | C25 | 1.394130 |
| N11 | C16 | 1.419155 |
| N12 | H38 | 1.013713 |
| N12 | C26 | 1.460690 |
| N13 | C32 | 1.329665 |
| N13 | C30 | 1.324426 |
| C14 | C15 | 1.493545 |
| C14 | C19 | 1.382706 |
| C14 | C16 | 1.386563 |
| C15 | H34 | 1.086943 |
| C15 | H33 | 1.095726 |
| C16 | C20 | 1.386818 |
| C17 | C18 | 1.513910 |
| C17 | C21 | 1.391425 |
| C17 | C19 | 1.391174 |
| C18 | C24 | 1.544984 |
| C18 | C23 | 1.548981 |
| C19 | H35 | 1.080921 |
| C20 | C21 | 1.385776 |
| C20 | H36 | 1.079350 |
| C21 | H37 | 1.080146 |
| C25 | C28 | 1.500964 |
| C26 | H39 | 1.093927 |
| C26 | C27 | 1.499759 |
| C26 | H40 | 1.092117 |
| C27 | C29 | 1.387006 |
| C27 | C30 | 1.392767 |
| C28 | H43 | 1.088755 |
| C28 | H42 | 1.087456 |
| C28 | H41 | 1.089720 |
| C29 | H44 | 1.084022 |
| C29 | C31 | 1.387359 |
| C30 | H45 | 1.086014 |
| C31 | C32 | 1.384369 |
| C31 | H46 | 1.081642 |
| C32 | H47 | 1.084373 |
Solvation input
| CPCM Dielectric | -0.03601442Eh |
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 | -1801.68020245 | Eh |
| Nuclear Repulsion | 3502.34255254 | Eh |
| Electronic Energy | -5304.02275498 | Eh |
| One Electron Energy | -9444.03876362 | Eh |
| Two Electron Energy | 4140.01600863 | Eh |
| Potential Energy | -3596.68032611 | Eh |
| Kinetic Energy | 1795.00012366 | Eh |
| Virial Ratio | 2.00372149 | |
| Dispersion correction | -0.027465735 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.22725 | 63.56958 | -1.65768 |
| y | -16.79782 | 15.86601 | -0.93181 |
| z | -1.85627 | 2.43713 | 0.58086 |
| μ [Debye] | 5.05400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68020245 | Eh |
| Final Single Point Energy | -1801.70766818 | |
| CPCM Dielectric | -0.03601442 | Eh |
| Nuclear Repulsion | 3502.34255254 | Eh |
| Dispersion correction | -0.027465735 | Eh |
Report data
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