GENERAL INFO
| Title: | Pyrifluquinazon_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351724 |
| 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 | 1.372910 |
| F2 | C23 | 1.328457 |
| F3 | C23 | 1.327923 |
| F4 | C23 | 1.330544 |
| F5 | C24 | 1.329856 |
| F6 | C24 | 1.329843 |
| F7 | C24 | 1.329264 |
| O8 | C22 | 1.212840 |
| O9 | C25 | 1.209737 |
| N10 | N12 | 1.383926 |
| N10 | C22 | 1.346949 |
| N10 | C15 | 1.453316 |
| N11 | C22 | 1.418006 |
| N11 | C16 | 1.421244 |
| N11 | C25 | 1.397542 |
| N12 | C26 | 1.465387 |
| N12 | H38 | 1.014115 |
| N13 | C30 | 1.327312 |
| N13 | C32 | 1.325700 |
| C14 | C19 | 1.383034 |
| C14 | C16 | 1.386678 |
| C14 | C15 | 1.493184 |
| C15 | H33 | 1.086602 |
| C15 | H34 | 1.095887 |
| C16 | C20 | 1.386918 |
| C17 | C19 | 1.391603 |
| C17 | C21 | 1.390996 |
| C17 | C18 | 1.514152 |
| C18 | C24 | 1.543680 |
| C18 | C23 | 1.547566 |
| C19 | H35 | 1.080820 |
| C20 | C21 | 1.385680 |
| C20 | H36 | 1.079218 |
| C21 | H37 | 1.079898 |
| C25 | C28 | 1.500476 |
| C26 | H39 | 1.093244 |
| C26 | H40 | 1.091826 |
| C26 | C27 | 1.498222 |
| C27 | C29 | 1.390253 |
| C27 | C30 | 1.389428 |
| C28 | H42 | 1.087484 |
| C28 | H41 | 1.088754 |
| C28 | H43 | 1.088536 |
| C29 | H44 | 1.083626 |
| C29 | C31 | 1.384281 |
| C30 | H45 | 1.085892 |
| C31 | H46 | 1.081184 |
| C31 | C32 | 1.387897 |
| C32 | H47 | 1.083486 |
Solvation input
| CPCM Dielectric | -0.03621056Eh |
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 | -1801.67879202 | Eh |
| Nuclear Repulsion | 3683.94702275 | Eh |
| Electronic Energy | -5485.62581477 | Eh |
| One Electron Energy | -9808.12613940 | Eh |
| Two Electron Energy | 4322.50032463 | Eh |
| Potential Energy | -3596.69821205 | Eh |
| Kinetic Energy | 1795.01942003 | Eh |
| Virial Ratio | 2.00370992 | |
| Dispersion correction | -0.031958255 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.29422 | 53.34873 | -0.94549 |
| y | -7.31252 | 6.74238 | -0.57014 |
| z | 1.64833 | 1.22277 | 2.87110 |
| μ [Debye] | 7.81876 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67879202 | Eh |
| Final Single Point Energy | -1801.71075028 | |
| CPCM Dielectric | -0.03621056 | Eh |
| Nuclear Repulsion | 3683.94702275 | Eh |
| Dispersion correction | -0.031958255 | Eh |
Report data
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