GENERAL INFO
| Title: | Pyrifluquinazon_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351708 |
| 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 | 1.373997 |
| F2 | C23 | 1.329053 |
| F3 | C23 | 1.330392 |
| F4 | C23 | 1.330291 |
| F5 | C24 | 1.328239 |
| F6 | C24 | 1.331532 |
| F7 | C24 | 1.328086 |
| O8 | C22 | 1.213837 |
| O9 | C25 | 1.210745 |
| N10 | C22 | 1.346715 |
| N10 | C15 | 1.454170 |
| N10 | N12 | 1.385298 |
| N11 | C25 | 1.394331 |
| N11 | C22 | 1.417081 |
| N11 | C16 | 1.420194 |
| N12 | H38 | 1.013339 |
| N12 | C26 | 1.465548 |
| N13 | C32 | 1.329954 |
| N13 | C30 | 1.323909 |
| C14 | C16 | 1.385925 |
| C14 | C19 | 1.383032 |
| C14 | C15 | 1.495265 |
| C15 | H33 | 1.087392 |
| C15 | H34 | 1.095176 |
| C16 | C20 | 1.386473 |
| C17 | C18 | 1.513041 |
| C17 | C21 | 1.392792 |
| C17 | C19 | 1.390881 |
| C18 | C24 | 1.548605 |
| C18 | C23 | 1.545257 |
| C19 | H35 | 1.081495 |
| C20 | C21 | 1.384932 |
| C20 | H36 | 1.079594 |
| C21 | H37 | 1.080316 |
| C25 | C28 | 1.499772 |
| C26 | C27 | 1.502792 |
| C26 | H39 | 1.091086 |
| C26 | H40 | 1.092434 |
| C27 | C30 | 1.392400 |
| C27 | C29 | 1.388473 |
| C28 | H41 | 1.088014 |
| C28 | H43 | 1.089374 |
| C28 | H42 | 1.089613 |
| C29 | H44 | 1.083999 |
| C29 | C31 | 1.387581 |
| C30 | H45 | 1.086443 |
| C31 | H46 | 1.081813 |
| C31 | C32 | 1.384259 |
| C32 | H47 | 1.084413 |
Solvation input
| CPCM Dielectric | -0.03933928Eh |
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 | -1801.67880450 | Eh |
| Nuclear Repulsion | 3632.34938059 | Eh |
| Electronic Energy | -5434.02818509 | Eh |
| One Electron Energy | -9703.83392554 | Eh |
| Two Electron Energy | 4269.80574045 | Eh |
| Potential Energy | -3596.67230970 | Eh |
| Kinetic Energy | 1794.99350520 | Eh |
| Virial Ratio | 2.00372441 | |
| Dispersion correction | -0.030708951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.59705 | 55.73171 | 0.13466 |
| y | -8.60923 | 7.57075 | -1.03848 |
| z | -3.88053 | 5.49079 | 1.61026 |
| μ [Debye] | 4.88231 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.6788045 | Eh |
| Final Single Point Energy | -1801.70951345 | |
| CPCM Dielectric | -0.03933928 | Eh |
| Nuclear Repulsion | 3632.34938059 | Eh |
| Dispersion correction | -0.030708951 | Eh |
Report data
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