GENERAL INFO
| Title: | Pyrifluquinazon_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351704 |
| 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 | 1.373756 |
| F2 | C23 | 1.329447 |
| F3 | C23 | 1.329384 |
| F4 | C23 | 1.329953 |
| F5 | C24 | 1.329570 |
| F6 | C24 | 1.330983 |
| F7 | C24 | 1.328618 |
| O8 | C22 | 1.213183 |
| O9 | C25 | 1.210117 |
| N10 | C22 | 1.347771 |
| N10 | C15 | 1.453976 |
| N10 | N12 | 1.384002 |
| N11 | C16 | 1.420294 |
| N11 | C25 | 1.398127 |
| N11 | C22 | 1.417971 |
| N12 | H38 | 1.013866 |
| N12 | C26 | 1.461691 |
| N13 | C32 | 1.328894 |
| N13 | C30 | 1.325460 |
| C14 | C16 | 1.386191 |
| C14 | C19 | 1.383955 |
| C14 | C15 | 1.494269 |
| C15 | H33 | 1.095861 |
| C15 | H34 | 1.086831 |
| C16 | C20 | 1.386952 |
| C17 | C21 | 1.391428 |
| C17 | C18 | 1.516069 |
| C17 | C19 | 1.392601 |
| C18 | C24 | 1.546892 |
| C18 | C23 | 1.544234 |
| C19 | H35 | 1.080790 |
| C20 | C21 | 1.385087 |
| C20 | H36 | 1.079809 |
| C21 | H37 | 1.080054 |
| C25 | C28 | 1.500362 |
| C26 | C27 | 1.498672 |
| C26 | H40 | 1.094166 |
| C26 | H39 | 1.091459 |
| C27 | C30 | 1.391254 |
| C27 | C29 | 1.388284 |
| C28 | H42 | 1.089347 |
| C28 | H41 | 1.087940 |
| C28 | H43 | 1.089369 |
| C29 | H44 | 1.083821 |
| C29 | C31 | 1.386318 |
| C30 | H45 | 1.086356 |
| C31 | C32 | 1.385276 |
| C31 | H46 | 1.081404 |
| C32 | H47 | 1.083881 |
Solvation input
| CPCM Dielectric | -0.03542873Eh |
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 | -1801.68155815 | Eh |
| Nuclear Repulsion | 3656.19357608 | Eh |
| Electronic Energy | -5457.87513423 | Eh |
| One Electron Energy | -9752.00136418 | Eh |
| Two Electron Energy | 4294.12622995 | Eh |
| Potential Energy | -3596.67184464 | Eh |
| Kinetic Energy | 1794.99028649 | Eh |
| Virial Ratio | 2.00372775 | |
| Dispersion correction | -0.030921741 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.60599 | 52.95599 | -1.65000 |
| y | -5.34477 | 4.90137 | -0.44340 |
| z | 1.99590 | -2.43811 | -0.44221 |
| μ [Debye] | 4.48587 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68155815 | Eh |
| Final Single Point Energy | -1801.71247989 | |
| CPCM Dielectric | -0.03542873 | Eh |
| Nuclear Repulsion | 3656.19357608 | Eh |
| Dispersion correction | -0.030921741 | Eh |
Report data
This HTML file
