GENERAL INFO
| Title: | Pyrifluquinazon_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351726 |
| 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 | 1.373054 |
| F2 | C23 | 1.332146 |
| F3 | C23 | 1.328936 |
| F4 | C23 | 1.327338 |
| F5 | C24 | 1.329465 |
| F6 | C24 | 1.329441 |
| F7 | C24 | 1.330075 |
| O8 | C22 | 1.213027 |
| O9 | C25 | 1.209897 |
| N10 | N12 | 1.383869 |
| N10 | C22 | 1.346548 |
| N10 | C15 | 1.453285 |
| N11 | C22 | 1.418151 |
| N11 | C16 | 1.420769 |
| N11 | C25 | 1.396370 |
| N12 | C26 | 1.464288 |
| N12 | H38 | 1.014121 |
| N13 | C32 | 1.325939 |
| N13 | C30 | 1.327633 |
| C14 | C19 | 1.382548 |
| C14 | C16 | 1.387510 |
| C14 | C15 | 1.493478 |
| C15 | H34 | 1.095911 |
| C15 | H33 | 1.086765 |
| C16 | C20 | 1.386834 |
| C17 | C18 | 1.513383 |
| C17 | C21 | 1.390271 |
| C17 | C19 | 1.391855 |
| C18 | C23 | 1.548811 |
| C18 | C24 | 1.543359 |
| C19 | H35 | 1.081119 |
| C20 | C21 | 1.386022 |
| C20 | H36 | 1.078881 |
| C21 | H37 | 1.080138 |
| C25 | C28 | 1.501585 |
| C26 | H40 | 1.091684 |
| C26 | H39 | 1.093664 |
| C26 | C27 | 1.498160 |
| C27 | C29 | 1.390216 |
| C27 | C30 | 1.389513 |
| C28 | H41 | 1.087923 |
| C28 | H43 | 1.089307 |
| C28 | H42 | 1.088480 |
| C29 | C31 | 1.383979 |
| C29 | H44 | 1.083752 |
| C30 | H45 | 1.086255 |
| C31 | H46 | 1.081315 |
| C31 | C32 | 1.388073 |
| C32 | H47 | 1.083726 |
Solvation input
| CPCM Dielectric | -0.03625430Eh |
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 | -1801.67929815 | Eh |
| Nuclear Repulsion | 3680.10569298 | Eh |
| Electronic Energy | -5481.78499113 | Eh |
| One Electron Energy | -9800.51621941 | Eh |
| Two Electron Energy | 4318.73122828 | Eh |
| Potential Energy | -3596.69218076 | Eh |
| Kinetic Energy | 1795.01288261 | Eh |
| Virial Ratio | 2.00371385 | |
| Dispersion correction | -0.031690226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.03448 | 52.96192 | -1.07256 |
| y | -7.03907 | 6.28152 | -0.75755 |
| z | 2.28798 | 0.56623 | 2.85421 |
| μ [Debye] | 7.98577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67929815 | Eh |
| Final Single Point Energy | -1801.71098837 | |
| CPCM Dielectric | -0.0362543 | Eh |
| Nuclear Repulsion | 3680.10569298 | Eh |
| Dispersion correction | -0.031690226 | Eh |
Report data
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