GENERAL INFO
| Title: | Pyrifluquinazon_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351705 |
| 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 | 1.373287 |
| F2 | C23 | 1.331446 |
| F3 | C23 | 1.328718 |
| F4 | C23 | 1.327792 |
| F5 | C24 | 1.329725 |
| F6 | C24 | 1.330161 |
| F7 | C24 | 1.329481 |
| O8 | C22 | 1.213864 |
| O9 | C25 | 1.210425 |
| N10 | C15 | 1.452926 |
| N10 | C22 | 1.345557 |
| N10 | N12 | 1.386949 |
| N11 | C22 | 1.417996 |
| N11 | C25 | 1.393995 |
| N11 | C16 | 1.419560 |
| N12 | C26 | 1.465163 |
| N12 | H38 | 1.012970 |
| N13 | C30 | 1.328240 |
| N13 | C32 | 1.326032 |
| C14 | C19 | 1.382446 |
| C14 | C16 | 1.386623 |
| C14 | C15 | 1.494358 |
| C15 | H34 | 1.095219 |
| C15 | H33 | 1.087600 |
| C16 | C20 | 1.385894 |
| C17 | C21 | 1.391231 |
| C17 | C19 | 1.391723 |
| C17 | C18 | 1.513122 |
| C18 | C24 | 1.545388 |
| C18 | C23 | 1.548224 |
| C19 | H35 | 1.081134 |
| C20 | C21 | 1.385055 |
| C20 | H36 | 1.079660 |
| C21 | H37 | 1.080054 |
| C25 | C28 | 1.499951 |
| C26 | C27 | 1.501531 |
| C26 | H39 | 1.090850 |
| C26 | H40 | 1.092521 |
| C27 | C29 | 1.390667 |
| C27 | C30 | 1.390259 |
| C28 | H42 | 1.087454 |
| C28 | H41 | 1.088875 |
| C28 | H43 | 1.088766 |
| C29 | C31 | 1.383188 |
| C29 | H44 | 1.083930 |
| C30 | H45 | 1.086615 |
| C31 | H46 | 1.081691 |
| C31 | C32 | 1.387901 |
| C32 | H47 | 1.084590 |
Solvation input
| CPCM Dielectric | -0.03927719Eh |
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 | -1801.68013210 | Eh |
| Nuclear Repulsion | 3619.41188836 | Eh |
| Electronic Energy | -5421.09202046 | Eh |
| One Electron Energy | -9679.28552469 | Eh |
| Two Electron Energy | 4258.19350423 | Eh |
| Potential Energy | -3596.68828763 | Eh |
| Kinetic Energy | 1795.00815554 | Eh |
| Virial Ratio | 2.00371696 | |
| Dispersion correction | -0.029782926 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -58.77441 | 57.25693 | -1.51749 |
| y | -10.18633 | 9.39726 | -0.78906 |
| z | 2.79003 | -0.36830 | 2.42172 |
| μ [Debye] | 7.53596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.6801321 | Eh |
| Final Single Point Energy | -1801.70991502 | |
| CPCM Dielectric | -0.03927719 | Eh |
| Nuclear Repulsion | 3619.41188836 | Eh |
| Dispersion correction | -0.029782926 | Eh |
Report data
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