GENERAL INFO
| Title: | Pyrifluquinazon_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351719 |
| 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 | 1.374297 |
| F2 | C23 | 1.327022 |
| F3 | C23 | 1.331890 |
| F4 | C23 | 1.328903 |
| F5 | C24 | 1.328828 |
| F6 | C24 | 1.330553 |
| F7 | C24 | 1.329743 |
| O8 | C22 | 1.213131 |
| O9 | C25 | 1.210405 |
| N10 | C22 | 1.347583 |
| N10 | C15 | 1.454680 |
| N10 | N12 | 1.383517 |
| N11 | C16 | 1.420322 |
| N11 | C22 | 1.416846 |
| N11 | C25 | 1.396909 |
| N12 | H38 | 1.014111 |
| N12 | C26 | 1.464921 |
| N13 | C32 | 1.325839 |
| N13 | C30 | 1.327641 |
| C14 | C16 | 1.385056 |
| C14 | C19 | 1.384972 |
| C14 | C15 | 1.494134 |
| C15 | H33 | 1.096033 |
| C15 | H34 | 1.086944 |
| C16 | C20 | 1.387576 |
| C17 | C19 | 1.389816 |
| C17 | C21 | 1.393461 |
| C17 | C18 | 1.513958 |
| C18 | C23 | 1.549320 |
| C18 | C24 | 1.544412 |
| C19 | H35 | 1.081601 |
| C20 | C21 | 1.383988 |
| C20 | H36 | 1.079198 |
| C21 | H37 | 1.080037 |
| C25 | C28 | 1.500665 |
| C26 | H40 | 1.093557 |
| C26 | C27 | 1.498215 |
| C26 | H39 | 1.092004 |
| C27 | C29 | 1.390254 |
| C27 | C30 | 1.389457 |
| C28 | H41 | 1.087560 |
| C28 | H42 | 1.088732 |
| C28 | H43 | 1.089028 |
| C29 | H44 | 1.083770 |
| C29 | C31 | 1.384112 |
| C30 | H45 | 1.086268 |
| C31 | C32 | 1.388142 |
| C31 | H46 | 1.081430 |
| C32 | H47 | 1.083684 |
Solvation input
| CPCM Dielectric | -0.03621197Eh |
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 | -1801.67920916 | Eh |
| Nuclear Repulsion | 3668.60679067 | Eh |
| Electronic Energy | -5470.28599983 | Eh |
| One Electron Energy | -9777.71994386 | Eh |
| Two Electron Energy | 4307.43394403 | Eh |
| Potential Energy | -3596.68112083 | Eh |
| Kinetic Energy | 1795.00191167 | Eh |
| Virial Ratio | 2.00371994 | |
| Dispersion correction | -0.031578952 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.81024 | 54.42748 | -1.38275 |
| y | -8.35920 | 6.65062 | -1.70858 |
| z | 0.94504 | -2.86997 | -1.92493 |
| μ [Debye] | 7.42650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67920916 | Eh |
| Final Single Point Energy | -1801.71078812 | |
| CPCM Dielectric | -0.03621197 | Eh |
| Nuclear Repulsion | 3668.60679067 | Eh |
| Dispersion correction | -0.031578952 | Eh |
Report data
This HTML file
