GENERAL INFO
| Title: | Pyrifluquinazon_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351717 |
| 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 | 1.373936 |
| F2 | C23 | 1.327518 |
| F3 | C23 | 1.331110 |
| F4 | C23 | 1.328607 |
| F5 | C24 | 1.329741 |
| F6 | C24 | 1.329062 |
| F7 | C24 | 1.329967 |
| O8 | C22 | 1.213029 |
| O9 | C25 | 1.209920 |
| N10 | C22 | 1.347225 |
| N10 | C15 | 1.453990 |
| N10 | N12 | 1.384230 |
| N11 | C16 | 1.420444 |
| N11 | C25 | 1.396801 |
| N11 | C22 | 1.417671 |
| N12 | H38 | 1.014025 |
| N12 | C26 | 1.464641 |
| N13 | C32 | 1.325888 |
| N13 | C30 | 1.327287 |
| C14 | C16 | 1.386000 |
| C14 | C19 | 1.383654 |
| C14 | C15 | 1.494101 |
| C15 | H33 | 1.095488 |
| C15 | H34 | 1.086697 |
| C16 | C20 | 1.386879 |
| C17 | C18 | 1.513146 |
| C17 | C21 | 1.392113 |
| C17 | C19 | 1.391308 |
| C18 | C24 | 1.547133 |
| C18 | C23 | 1.546211 |
| C19 | H35 | 1.080869 |
| C20 | C21 | 1.384314 |
| C20 | H36 | 1.079370 |
| C21 | H37 | 1.080324 |
| C25 | C28 | 1.500323 |
| C26 | H40 | 1.093823 |
| C26 | C27 | 1.498133 |
| C26 | H39 | 1.091520 |
| C27 | C29 | 1.389990 |
| C27 | C30 | 1.389483 |
| C28 | H43 | 1.087724 |
| C28 | H41 | 1.089054 |
| C28 | H42 | 1.088600 |
| C29 | H44 | 1.083830 |
| C29 | C31 | 1.384086 |
| C30 | H45 | 1.086247 |
| C31 | H46 | 1.081513 |
| C31 | C32 | 1.388437 |
| C32 | H47 | 1.084002 |
Solvation input
| CPCM Dielectric | -0.03645774Eh |
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 | -1801.67846351 | Eh |
| Nuclear Repulsion | 3679.48174581 | Eh |
| Electronic Energy | -5481.16020932 | Eh |
| One Electron Energy | -9799.39703939 | Eh |
| Two Electron Energy | 4318.23683007 | Eh |
| Potential Energy | -3596.69690735 | Eh |
| Kinetic Energy | 1795.01844384 | Eh |
| Virial Ratio | 2.00371028 | |
| Dispersion correction | -0.031837224 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.75430 | 53.62900 | -1.12530 |
| y | -7.30471 | 6.41686 | -0.88784 |
| z | -2.24013 | -0.54297 | -2.78310 |
| μ [Debye] | 7.95717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67846351 | Eh |
| Final Single Point Energy | -1801.71030073 | |
| CPCM Dielectric | -0.03645774 | Eh |
| Nuclear Repulsion | 3679.48174581 | Eh |
| Dispersion correction | -0.031837224 | Eh |
Report data
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