GENERAL INFO
| Title: | Pyrifluquinazon_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351694 |
| 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 | 1.373189 |
| F2 | C23 | 1.332942 |
| F3 | C23 | 1.328852 |
| F4 | C23 | 1.327251 |
| F5 | C24 | 1.330761 |
| F6 | C24 | 1.329141 |
| F7 | C24 | 1.329516 |
| O8 | C22 | 1.213096 |
| O9 | C25 | 1.210214 |
| N10 | N12 | 1.386847 |
| N10 | C22 | 1.345831 |
| N10 | C15 | 1.453433 |
| N11 | C22 | 1.420815 |
| N11 | C25 | 1.394616 |
| N11 | C16 | 1.418363 |
| N12 | H38 | 1.013748 |
| N12 | C26 | 1.461610 |
| N13 | C32 | 1.325848 |
| N13 | C30 | 1.328504 |
| C14 | C19 | 1.382869 |
| C14 | C15 | 1.494322 |
| C14 | C16 | 1.386489 |
| C15 | H33 | 1.087294 |
| C15 | H34 | 1.095430 |
| C16 | C20 | 1.387497 |
| C17 | C21 | 1.391635 |
| C17 | C18 | 1.512792 |
| C17 | C19 | 1.390717 |
| C18 | C24 | 1.545052 |
| C18 | C23 | 1.549172 |
| C19 | H35 | 1.081210 |
| C20 | C21 | 1.385015 |
| C20 | H36 | 1.079251 |
| C21 | H37 | 1.080528 |
| C25 | C28 | 1.500610 |
| C26 | C27 | 1.500082 |
| C26 | H40 | 1.094630 |
| C26 | H39 | 1.091751 |
| C27 | C30 | 1.388635 |
| C27 | C29 | 1.390906 |
| C28 | H43 | 1.089269 |
| C28 | H41 | 1.087507 |
| C28 | H42 | 1.088854 |
| C29 | C31 | 1.383742 |
| C29 | H44 | 1.083728 |
| C30 | H45 | 1.086278 |
| C31 | H46 | 1.081820 |
| C31 | C32 | 1.388145 |
| C32 | H47 | 1.084593 |
Solvation input
| CPCM Dielectric | -0.03620572Eh |
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 | -1801.68098181 | Eh |
| Nuclear Repulsion | 3493.38270286 | Eh |
| Electronic Energy | -5295.06368467 | Eh |
| One Electron Energy | -9426.17629014 | Eh |
| Two Electron Energy | 4131.11260548 | Eh |
| Potential Energy | -3596.67893523 | Eh |
| Kinetic Energy | 1794.99795343 | Eh |
| Virial Ratio | 2.00372314 | |
| Dispersion correction | -0.027023748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.81340 | 61.29647 | -0.51693 |
| y | -20.30020 | 18.10184 | -2.19836 |
| z | 6.73083 | -8.17725 | -1.44641 |
| μ [Debye] | 6.81663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68098181 | Eh |
| Final Single Point Energy | -1801.70800555 | |
| CPCM Dielectric | -0.03620572 | Eh |
| Nuclear Repulsion | 3493.38270286 | Eh |
| Dispersion correction | -0.027023748 | Eh |
Report data
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