GENERAL INFO
| Title: | Pyrifluquinazon_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351698 |
| 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 | 1.373247 |
| F2 | C23 | 1.329392 |
| F3 | C23 | 1.329406 |
| F4 | C23 | 1.329762 |
| F5 | C24 | 1.328406 |
| F6 | C24 | 1.331653 |
| F7 | C24 | 1.327733 |
| O8 | C22 | 1.212699 |
| O9 | C25 | 1.210277 |
| N10 | C15 | 1.455351 |
| N10 | N12 | 1.386376 |
| N10 | C22 | 1.346513 |
| N11 | C22 | 1.421531 |
| N11 | C25 | 1.394135 |
| N11 | C16 | 1.417971 |
| N12 | H38 | 1.013781 |
| N12 | C26 | 1.462519 |
| N13 | C32 | 1.326107 |
| N13 | C30 | 1.328008 |
| C14 | C19 | 1.383329 |
| C14 | C15 | 1.494816 |
| C14 | C16 | 1.386738 |
| C15 | H34 | 1.086895 |
| C15 | H33 | 1.095446 |
| C16 | C20 | 1.386242 |
| C17 | C18 | 1.513063 |
| C17 | C21 | 1.391575 |
| C17 | C19 | 1.391389 |
| C18 | C23 | 1.545414 |
| C18 | C24 | 1.547902 |
| C19 | H35 | 1.081155 |
| C20 | C21 | 1.384294 |
| C20 | H36 | 1.079550 |
| C21 | H37 | 1.080060 |
| C25 | C28 | 1.500211 |
| C26 | H39 | 1.094168 |
| C26 | C27 | 1.499013 |
| C26 | H40 | 1.091642 |
| C27 | C29 | 1.390538 |
| C27 | C30 | 1.389012 |
| C28 | H43 | 1.088635 |
| C28 | H42 | 1.087323 |
| C28 | H41 | 1.089712 |
| C29 | C31 | 1.383635 |
| C29 | H44 | 1.083769 |
| C30 | H45 | 1.086515 |
| C31 | C32 | 1.388080 |
| C31 | H46 | 1.081718 |
| C32 | H47 | 1.084489 |
Solvation input
| CPCM Dielectric | -0.03656494Eh |
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 | -1801.68037046 | Eh |
| Nuclear Repulsion | 3504.96911673 | Eh |
| Electronic Energy | -5306.64948719 | Eh |
| One Electron Energy | -9449.37967293 | Eh |
| Two Electron Energy | 4142.73018574 | Eh |
| Potential Energy | -3596.68696174 | Eh |
| Kinetic Energy | 1795.00659128 | Eh |
| Virial Ratio | 2.00371797 | |
| Dispersion correction | -0.027560074 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.47340 | 62.03835 | -0.43504 |
| y | -20.18635 | 18.26147 | -1.92487 |
| z | -0.73435 | 2.66762 | 1.93327 |
| μ [Debye] | 7.02196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68037046 | Eh |
| Final Single Point Energy | -1801.70793054 | |
| CPCM Dielectric | -0.03656494 | Eh |
| Nuclear Repulsion | 3504.96911673 | Eh |
| Dispersion correction | -0.027560074 | Eh |
Report data
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