GENERAL INFO
| Title: | Pyrifluquinazon_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351699 |
| 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 | 1.373842 |
| F2 | C23 | 1.331421 |
| F3 | C23 | 1.328810 |
| F4 | C23 | 1.328114 |
| F5 | C24 | 1.327683 |
| F6 | C24 | 1.331053 |
| F7 | C24 | 1.329496 |
| O8 | C22 | 1.213440 |
| O9 | C25 | 1.210156 |
| N10 | C15 | 1.455478 |
| N10 | N12 | 1.384159 |
| N10 | C22 | 1.347329 |
| N11 | C25 | 1.396081 |
| N11 | C22 | 1.417790 |
| N11 | C16 | 1.419693 |
| N12 | H38 | 1.013550 |
| N12 | C26 | 1.459428 |
| N13 | C32 | 1.329656 |
| N13 | C30 | 1.324230 |
| C14 | C19 | 1.384939 |
| C14 | C15 | 1.494965 |
| C14 | C16 | 1.386457 |
| C15 | H34 | 1.096127 |
| C15 | H33 | 1.086705 |
| C16 | C20 | 1.385911 |
| C17 | C19 | 1.392165 |
| C17 | C18 | 1.515383 |
| C17 | C21 | 1.391563 |
| C18 | C23 | 1.546877 |
| C18 | C24 | 1.544214 |
| C19 | H35 | 1.081252 |
| C20 | C21 | 1.384309 |
| C20 | H36 | 1.079505 |
| C21 | H37 | 1.079927 |
| C25 | C28 | 1.500304 |
| C26 | C27 | 1.500134 |
| C26 | H39 | 1.095055 |
| C26 | H40 | 1.091931 |
| C27 | C29 | 1.386960 |
| C27 | C30 | 1.392503 |
| C28 | H43 | 1.087508 |
| C28 | H41 | 1.088935 |
| C28 | H42 | 1.089025 |
| C29 | C31 | 1.387300 |
| C29 | H44 | 1.083791 |
| C30 | H45 | 1.086147 |
| C31 | C32 | 1.384460 |
| C31 | H46 | 1.081477 |
| C32 | H47 | 1.084161 |
Solvation input
| CPCM Dielectric | -0.03533538Eh |
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 | -1801.68165906 | Eh |
| Nuclear Repulsion | 3633.58211518 | Eh |
| Electronic Energy | -5435.26377424 | Eh |
| One Electron Energy | -9706.61626836 | Eh |
| Two Electron Energy | 4271.35249412 | Eh |
| Potential Energy | -3596.68599595 | Eh |
| Kinetic Energy | 1795.00433689 | Eh |
| Virial Ratio | 2.00371995 | |
| Dispersion correction | -0.029788942 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -53.64603 | 52.16416 | -1.48187 |
| y | -5.61921 | 4.97351 | -0.64570 |
| z | -5.03712 | 4.95871 | -0.07841 |
| μ [Debye] | 4.11348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68165906 | Eh |
| Final Single Point Energy | -1801.711448 | |
| CPCM Dielectric | -0.03533538 | Eh |
| Nuclear Repulsion | 3633.58211518 | Eh |
| Dispersion correction | -0.029788942 | Eh |
Report data
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