GENERAL INFO
| Title: | Pyrifluquinazon_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351713 |
| 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 | 1.373822 |
| F2 | C23 | 1.327656 |
| F3 | C23 | 1.331104 |
| F4 | C23 | 1.328759 |
| F5 | C24 | 1.329421 |
| F6 | C24 | 1.330450 |
| F7 | C24 | 1.328813 |
| O8 | C22 | 1.214767 |
| O9 | C25 | 1.210682 |
| N10 | C22 | 1.344509 |
| N10 | C15 | 1.453859 |
| N10 | N12 | 1.386686 |
| N11 | C22 | 1.418319 |
| N11 | C25 | 1.392818 |
| N11 | C16 | 1.418612 |
| N12 | C26 | 1.465750 |
| N12 | H38 | 1.012587 |
| N13 | C32 | 1.329605 |
| N13 | C30 | 1.324474 |
| C14 | C16 | 1.385723 |
| C14 | C19 | 1.383220 |
| C14 | C15 | 1.495595 |
| C15 | H33 | 1.095108 |
| C15 | H34 | 1.087697 |
| C16 | C20 | 1.386039 |
| C17 | C18 | 1.512825 |
| C17 | C21 | 1.393372 |
| C17 | C19 | 1.389817 |
| C18 | C23 | 1.546300 |
| C18 | C24 | 1.544559 |
| C19 | H35 | 1.081389 |
| C20 | C21 | 1.384142 |
| C20 | H36 | 1.079707 |
| C21 | H37 | 1.079831 |
| C25 | C28 | 1.499694 |
| C26 | C27 | 1.503230 |
| C26 | H40 | 1.090925 |
| C26 | H39 | 1.092426 |
| C27 | C30 | 1.392172 |
| C27 | C29 | 1.388118 |
| C28 | H41 | 1.087503 |
| C28 | H42 | 1.089054 |
| C28 | H43 | 1.089005 |
| C29 | H44 | 1.083474 |
| C29 | C31 | 1.387097 |
| C30 | H45 | 1.086316 |
| C31 | H46 | 1.081892 |
| C31 | C32 | 1.384544 |
| C32 | H47 | 1.084487 |
Solvation input
| CPCM Dielectric | -0.03972765Eh |
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 | -1801.67902621 | Eh |
| Nuclear Repulsion | 3642.00953887 | Eh |
| Electronic Energy | -5443.68856508 | Eh |
| One Electron Energy | -9723.11214237 | Eh |
| Two Electron Energy | 4279.42357729 | Eh |
| Potential Energy | -3596.69100786 | Eh |
| Kinetic Energy | 1795.01198165 | Eh |
| Virial Ratio | 2.00371421 | |
| Dispersion correction | -0.030996931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.88652 | 54.89154 | 0.00502 |
| y | -8.21549 | 7.35256 | -0.86293 |
| z | 4.14316 | -6.04440 | -1.90124 |
| μ [Debye] | 5.30707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67902621 | Eh |
| Final Single Point Energy | -1801.71002314 | |
| CPCM Dielectric | -0.03972765 | Eh |
| Nuclear Repulsion | 3642.00953887 | Eh |
| Dispersion correction | -0.030996931 | Eh |
Report data
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