GENERAL INFO
| Title: | Pyrifluquinazon_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351684 |
| 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 | 1.374039 |
| F2 | C23 | 1.328785 |
| F3 | C23 | 1.327965 |
| F4 | C23 | 1.332032 |
| F5 | C24 | 1.330430 |
| F6 | C24 | 1.329074 |
| F7 | C24 | 1.328483 |
| O8 | C22 | 1.213533 |
| O9 | C25 | 1.210561 |
| N10 | C22 | 1.345516 |
| N10 | N12 | 1.386553 |
| N10 | C15 | 1.454476 |
| N11 | C16 | 1.419567 |
| N11 | C22 | 1.420453 |
| N11 | C25 | 1.394319 |
| N12 | H38 | 1.013851 |
| N12 | C26 | 1.460183 |
| N13 | C32 | 1.329912 |
| N13 | C30 | 1.324227 |
| C14 | C15 | 1.493013 |
| C14 | C19 | 1.383604 |
| C14 | C16 | 1.385830 |
| C15 | H34 | 1.095152 |
| C15 | H33 | 1.086962 |
| C16 | C20 | 1.387930 |
| C17 | C21 | 1.393035 |
| C17 | C18 | 1.512649 |
| C17 | C19 | 1.388729 |
| C18 | C24 | 1.545540 |
| C18 | C23 | 1.548071 |
| C19 | H35 | 1.081214 |
| C20 | H36 | 1.078991 |
| C20 | C21 | 1.384692 |
| C21 | H37 | 1.080179 |
| C25 | C28 | 1.500989 |
| C26 | C27 | 1.500696 |
| C26 | H39 | 1.092084 |
| C26 | H40 | 1.094852 |
| C27 | C30 | 1.392953 |
| C27 | C29 | 1.386720 |
| C28 | H43 | 1.087714 |
| C28 | H42 | 1.088832 |
| C28 | H41 | 1.089418 |
| C29 | H44 | 1.083861 |
| C29 | C31 | 1.387950 |
| C30 | H45 | 1.086043 |
| C31 | C32 | 1.384157 |
| C31 | H46 | 1.081644 |
| C32 | H47 | 1.084402 |
Solvation input
| CPCM Dielectric | -0.03582306Eh |
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 | -1801.68055197 | Eh |
| Nuclear Repulsion | 3476.57508407 | Eh |
| Electronic Energy | -5278.25563603 | Eh |
| One Electron Energy | -9392.59921135 | Eh |
| Two Electron Energy | 4114.34357532 | Eh |
| Potential Energy | -3596.68446361 | Eh |
| Kinetic Energy | 1795.00391164 | Eh |
| Virial Ratio | 2.00371957 | |
| Dispersion correction | -0.026808630 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -66.01268 | 64.20565 | -1.80703 |
| y | -18.62130 | 17.99166 | -0.62964 |
| z | 7.11700 | -7.18934 | -0.07234 |
| μ [Debye] | 4.86742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68055197 | Eh |
| Final Single Point Energy | -1801.7073606 | |
| CPCM Dielectric | -0.03582306 | Eh |
| Nuclear Repulsion | 3476.57508407 | Eh |
| Dispersion correction | -0.026808630 | Eh |
Report data
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