GENERAL INFO
| Title: | Pyrifluquinazon_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351687 |
| 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 | 1.373482 |
| F2 | C23 | 1.327749 |
| F3 | C23 | 1.331464 |
| F4 | C23 | 1.328572 |
| F5 | C24 | 1.329325 |
| F6 | C24 | 1.329380 |
| F7 | C24 | 1.330146 |
| O8 | C22 | 1.213227 |
| O9 | C25 | 1.210250 |
| N10 | N12 | 1.386438 |
| N10 | C22 | 1.345518 |
| N10 | C15 | 1.454165 |
| N11 | C22 | 1.420687 |
| N11 | C25 | 1.394105 |
| N11 | C16 | 1.418900 |
| N12 | H38 | 1.013354 |
| N12 | C26 | 1.460878 |
| N13 | C32 | 1.329697 |
| N13 | C30 | 1.324349 |
| C14 | C15 | 1.493987 |
| C14 | C19 | 1.382942 |
| C14 | C16 | 1.386108 |
| C15 | H34 | 1.094920 |
| C15 | H33 | 1.086937 |
| C16 | C20 | 1.386744 |
| C17 | C21 | 1.391305 |
| C17 | C18 | 1.513302 |
| C17 | C19 | 1.391467 |
| C18 | C24 | 1.544739 |
| C18 | C23 | 1.548252 |
| C19 | H35 | 1.081097 |
| C20 | C21 | 1.384940 |
| C20 | H36 | 1.079555 |
| C21 | H37 | 1.080108 |
| C25 | C28 | 1.500058 |
| C26 | C27 | 1.501587 |
| C26 | H40 | 1.094649 |
| C26 | H39 | 1.092043 |
| C27 | C29 | 1.386773 |
| C27 | C30 | 1.392932 |
| C28 | H41 | 1.088623 |
| C28 | H42 | 1.087128 |
| C28 | H43 | 1.088650 |
| C29 | H44 | 1.083713 |
| C29 | C31 | 1.387901 |
| C30 | H45 | 1.085948 |
| C31 | H46 | 1.081706 |
| C31 | C32 | 1.384257 |
| C32 | H47 | 1.084470 |
Solvation input
| CPCM Dielectric | -0.03624115Eh |
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 | -1801.68075199 | Eh |
| Nuclear Repulsion | 3494.64321800 | Eh |
| Electronic Energy | -5296.32396999 | Eh |
| One Electron Energy | -9428.63911418 | Eh |
| Two Electron Energy | 4132.31514419 | Eh |
| Potential Energy | -3596.68951022 | Eh |
| Kinetic Energy | 1795.00875822 | Eh |
| Virial Ratio | 2.00371697 | |
| Dispersion correction | -0.026944492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -63.68245 | 61.91547 | -1.76698 |
| y | -16.67203 | 15.70424 | -0.96780 |
| z | 9.39041 | -9.50229 | -0.11188 |
| μ [Debye] | 5.12874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68075199 | Eh |
| Final Single Point Energy | -1801.70769648 | |
| CPCM Dielectric | -0.03624115 | Eh |
| Nuclear Repulsion | 3494.643218 | Eh |
| Dispersion correction | -0.026944492 | Eh |
Report data
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