GENERAL INFO
| Title: | Pyrifluquinazon_CONF201_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351723 |
| 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 | 1.373752 |
| F2 | C23 | 1.329488 |
| F3 | C23 | 1.331727 |
| F4 | C23 | 1.329046 |
| F5 | C24 | 1.327389 |
| F6 | C24 | 1.331701 |
| F7 | C24 | 1.328291 |
| O8 | C22 | 1.209759 |
| O9 | C25 | 1.209709 |
| N10 | C22 | 1.348673 |
| N10 | C15 | 1.456318 |
| N10 | N12 | 1.383977 |
| N11 | C16 | 1.418951 |
| N11 | C25 | 1.392504 |
| N11 | C22 | 1.427398 |
| N12 | H38 | 1.013657 |
| N12 | C26 | 1.461872 |
| N13 | C32 | 1.325744 |
| N13 | C30 | 1.327665 |
| C14 | C16 | 1.386802 |
| C14 | C19 | 1.382400 |
| C14 | C15 | 1.495098 |
| C15 | H33 | 1.095604 |
| C15 | H34 | 1.086197 |
| C16 | C20 | 1.385302 |
| C17 | C18 | 1.514053 |
| C17 | C21 | 1.391786 |
| C17 | C19 | 1.392068 |
| C18 | C23 | 1.546627 |
| C18 | C24 | 1.551037 |
| C19 | H35 | 1.081047 |
| C20 | C21 | 1.386069 |
| C20 | H36 | 1.080906 |
| C21 | H37 | 1.080693 |
| C25 | C28 | 1.501234 |
| C26 | H39 | 1.091742 |
| C26 | C27 | 1.499287 |
| C26 | H40 | 1.094496 |
| C27 | C30 | 1.389395 |
| C27 | C29 | 1.390292 |
| C28 | H41 | 1.090688 |
| C28 | H43 | 1.088806 |
| C28 | H42 | 1.087649 |
| C29 | H44 | 1.083642 |
| C29 | C31 | 1.383793 |
| C30 | H45 | 1.086246 |
| C31 | C32 | 1.387789 |
| C31 | H46 | 1.081617 |
| C32 | H47 | 1.083849 |
Solvation input
| CPCM Dielectric | -0.04590115Eh |
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 | -1801.67620482 | Eh |
| Nuclear Repulsion | 3676.64053694 | Eh |
| Electronic Energy | -5478.31674175 | Eh |
| One Electron Energy | -9793.05639094 | Eh |
| Two Electron Energy | 4314.73964918 | Eh |
| Potential Energy | -3596.67530010 | Eh |
| Kinetic Energy | 1794.99909528 | Eh |
| Virial Ratio | 2.00371984 | |
| Dispersion correction | -0.031958102 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.60578 | 47.79161 | 1.18582 |
| y | -5.44916 | 4.83158 | -0.61757 |
| z | -2.89719 | 1.16038 | -1.73680 |
| μ [Debye] | 5.57116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67620482 | Eh |
| Final Single Point Energy | -1801.70816292 | |
| CPCM Dielectric | -0.04590115 | Eh |
| Nuclear Repulsion | 3676.64053694 | Eh |
| Dispersion correction | -0.031958102 | Eh |
Report data
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