GENERAL INFO
| Title: | Pyrifluquinazon_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351685 |
| 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 | 1.373380 |
| F2 | C23 | 1.330105 |
| F3 | C23 | 1.329424 |
| F4 | C23 | 1.329179 |
| F5 | C24 | 1.327862 |
| F6 | C24 | 1.328688 |
| F7 | C24 | 1.331603 |
| O8 | C22 | 1.213503 |
| O9 | C25 | 1.210135 |
| N10 | N12 | 1.386155 |
| N10 | C22 | 1.345794 |
| N10 | C15 | 1.454164 |
| N11 | C22 | 1.420586 |
| N11 | C25 | 1.394983 |
| N11 | C16 | 1.419267 |
| N12 | H38 | 1.013386 |
| N12 | C26 | 1.459467 |
| N13 | C30 | 1.324072 |
| N13 | C32 | 1.329708 |
| C14 | C15 | 1.494027 |
| C14 | C19 | 1.383095 |
| C14 | C16 | 1.386423 |
| C15 | H34 | 1.087070 |
| C15 | H33 | 1.095004 |
| C16 | C20 | 1.387226 |
| C17 | C18 | 1.514144 |
| C17 | C21 | 1.391123 |
| C17 | C19 | 1.391133 |
| C18 | C23 | 1.545020 |
| C18 | C24 | 1.547740 |
| C19 | H35 | 1.080893 |
| C20 | C21 | 1.385426 |
| C20 | H36 | 1.079117 |
| C21 | H37 | 1.080197 |
| C25 | C28 | 1.501114 |
| C26 | C27 | 1.500977 |
| C26 | H39 | 1.094621 |
| C26 | H40 | 1.092052 |
| C27 | C29 | 1.386724 |
| C27 | C30 | 1.392700 |
| C28 | H43 | 1.088976 |
| C28 | H42 | 1.087494 |
| C28 | H41 | 1.088905 |
| C29 | C31 | 1.387735 |
| C29 | H44 | 1.083723 |
| C30 | H45 | 1.085988 |
| C31 | C32 | 1.384090 |
| C31 | H46 | 1.081665 |
| C32 | H47 | 1.084381 |
Solvation input
| CPCM Dielectric | -0.03616608Eh |
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 | -1801.68105073 | Eh |
| Nuclear Repulsion | 3488.74482625 | Eh |
| Electronic Energy | -5290.42587699 | Eh |
| One Electron Energy | -9416.79044738 | Eh |
| Two Electron Energy | 4126.36457039 | Eh |
| Potential Energy | -3596.68221219 | Eh |
| Kinetic Energy | 1795.00116146 | Eh |
| Virial Ratio | 2.00372138 | |
| Dispersion correction | -0.026794371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -64.24041 | 62.55924 | -1.68117 |
| y | -17.62165 | 16.69705 | -0.92460 |
| z | -0.34928 | 0.71936 | 0.37009 |
| μ [Debye] | 4.96673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68105073 | Eh |
| Final Single Point Energy | -1801.7078451 | |
| CPCM Dielectric | -0.03616608 | Eh |
| Nuclear Repulsion | 3488.74482625 | Eh |
| Dispersion correction | -0.026794371 | Eh |
Report data
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