GENERAL INFO
| Title: | Pyrifluquinazon_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351712 |
| 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 | 1.373469 |
| F2 | C23 | 1.329062 |
| F3 | C23 | 1.330220 |
| F4 | C23 | 1.329319 |
| F5 | C24 | 1.332004 |
| F6 | C24 | 1.327419 |
| F7 | C24 | 1.330195 |
| O8 | C22 | 1.214203 |
| O9 | C25 | 1.210672 |
| N10 | C15 | 1.453304 |
| N10 | N12 | 1.386140 |
| N10 | C22 | 1.345282 |
| N11 | C22 | 1.417708 |
| N11 | C25 | 1.394431 |
| N11 | C16 | 1.418945 |
| N12 | H38 | 1.013346 |
| N12 | C26 | 1.465633 |
| N13 | C30 | 1.324489 |
| N13 | C32 | 1.329494 |
| C14 | C15 | 1.494752 |
| C14 | C19 | 1.382345 |
| C14 | C16 | 1.386894 |
| C15 | H33 | 1.088061 |
| C15 | H34 | 1.095782 |
| C16 | C20 | 1.386307 |
| C17 | C19 | 1.391820 |
| C17 | C21 | 1.390872 |
| C17 | C18 | 1.512900 |
| C18 | C24 | 1.547871 |
| C18 | C23 | 1.545326 |
| C19 | H35 | 1.081073 |
| C20 | C21 | 1.385185 |
| C20 | H36 | 1.079420 |
| C21 | H37 | 1.080196 |
| C25 | C28 | 1.500206 |
| C26 | H39 | 1.090833 |
| C26 | C27 | 1.501553 |
| C26 | H40 | 1.092283 |
| C27 | C30 | 1.391839 |
| C27 | C29 | 1.388934 |
| C28 | H43 | 1.087570 |
| C28 | H42 | 1.089197 |
| C28 | H41 | 1.088906 |
| C29 | C31 | 1.387241 |
| C29 | H44 | 1.084200 |
| C30 | H45 | 1.086360 |
| C31 | C32 | 1.384823 |
| C31 | H46 | 1.081704 |
| C32 | H47 | 1.084428 |
Solvation input
| CPCM Dielectric | -0.03974142Eh |
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 | -1801.68003665 | Eh |
| Nuclear Repulsion | 3605.18625793 | Eh |
| Electronic Energy | -5406.86629458 | Eh |
| One Electron Energy | -9649.46630957 | Eh |
| Two Electron Energy | 4242.60001500 | Eh |
| Potential Energy | -3596.67898420 | Eh |
| Kinetic Energy | 1794.99894756 | Eh |
| Virial Ratio | 2.00372206 | |
| Dispersion correction | -0.029757452 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.23600 | 56.61441 | 0.37841 |
| y | -10.96454 | 10.89965 | -0.06490 |
| z | 1.04701 | 1.00466 | 2.05168 |
| μ [Debye] | 5.30547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68003665 | Eh |
| Final Single Point Energy | -1801.7097941 | |
| CPCM Dielectric | -0.03974142 | Eh |
| Nuclear Repulsion | 3605.18625793 | Eh |
| Dispersion correction | -0.029757452 | Eh |
Report data
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