GENERAL INFO
| Title: | Pyrifluquinazon_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351729 |
| 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 | 1.373371 |
| F2 | C23 | 1.329059 |
| F3 | C23 | 1.329671 |
| F4 | C23 | 1.329677 |
| F5 | C24 | 1.328658 |
| F6 | C24 | 1.329141 |
| F7 | C24 | 1.330305 |
| O8 | C22 | 1.214044 |
| O9 | C25 | 1.210581 |
| N10 | N12 | 1.388756 |
| N10 | C22 | 1.343508 |
| N10 | C15 | 1.453658 |
| N11 | C16 | 1.418259 |
| N11 | C22 | 1.422216 |
| N11 | C25 | 1.393772 |
| N12 | H38 | 1.013490 |
| N12 | C26 | 1.462872 |
| N13 | C30 | 1.328079 |
| N13 | C32 | 1.326628 |
| C14 | C19 | 1.383700 |
| C14 | C16 | 1.386017 |
| C14 | C15 | 1.494928 |
| C15 | H34 | 1.094889 |
| C15 | H33 | 1.087743 |
| C16 | C20 | 1.387318 |
| C17 | C19 | 1.390083 |
| C17 | C18 | 1.513492 |
| C17 | C21 | 1.392722 |
| C18 | C23 | 1.544365 |
| C18 | C24 | 1.546170 |
| C19 | H35 | 1.081285 |
| C20 | H36 | 1.079130 |
| C20 | C21 | 1.384366 |
| C21 | H37 | 1.079743 |
| C25 | C28 | 1.499698 |
| C26 | C27 | 1.501393 |
| C26 | H40 | 1.090974 |
| C26 | H39 | 1.092263 |
| C27 | C30 | 1.389775 |
| C27 | C29 | 1.390508 |
| C28 | H41 | 1.088732 |
| C28 | H42 | 1.087515 |
| C28 | H43 | 1.089404 |
| C29 | H44 | 1.083984 |
| C29 | C31 | 1.383652 |
| C30 | H45 | 1.086508 |
| C31 | C32 | 1.387621 |
| C31 | H46 | 1.081657 |
| C32 | H47 | 1.084453 |
Solvation input
| CPCM Dielectric | -0.03815401Eh |
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 | -1801.68026196 | Eh |
| Nuclear Repulsion | 3475.65636384 | Eh |
| Electronic Energy | -5277.33662580 | Eh |
| One Electron Energy | -9391.34940753 | Eh |
| Two Electron Energy | 4114.01278173 | Eh |
| Potential Energy | -3596.68089787 | Eh |
| Kinetic Energy | 1795.00063591 | Eh |
| Virial Ratio | 2.00372124 | |
| Dispersion correction | -0.027914112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -69.84932 | 68.82724 | -1.02208 |
| y | -23.16752 | 21.34154 | -1.82598 |
| z | 4.65836 | -6.28814 | -1.62977 |
| μ [Debye] | 6.74176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68026196 | Eh |
| Final Single Point Energy | -1801.70817607 | |
| CPCM Dielectric | -0.03815401 | Eh |
| Nuclear Repulsion | 3475.65636384 | Eh |
| Dispersion correction | -0.027914112 | Eh |
Report data
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