GENERAL INFO
| Title: | Pyrifluquinazon_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351710 |
| 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 | 1.372631 |
| F2 | C23 | 1.327272 |
| F3 | C23 | 1.331764 |
| F4 | C23 | 1.328603 |
| F5 | C24 | 1.330325 |
| F6 | C24 | 1.329136 |
| F7 | C24 | 1.330163 |
| O8 | C22 | 1.213988 |
| O9 | C25 | 1.210438 |
| N10 | C22 | 1.346470 |
| N10 | C15 | 1.453478 |
| N10 | N12 | 1.385032 |
| N11 | C22 | 1.418474 |
| N11 | C25 | 1.394895 |
| N11 | C16 | 1.419874 |
| N12 | H38 | 1.012381 |
| N12 | C26 | 1.466172 |
| N13 | C32 | 1.329750 |
| N13 | C30 | 1.324107 |
| C14 | C16 | 1.385674 |
| C14 | C19 | 1.383291 |
| C14 | C15 | 1.494972 |
| C15 | H34 | 1.087384 |
| C15 | H33 | 1.095166 |
| C16 | C20 | 1.387039 |
| C17 | C18 | 1.512556 |
| C17 | C21 | 1.393276 |
| C17 | C19 | 1.389941 |
| C18 | C23 | 1.547994 |
| C18 | C24 | 1.546845 |
| C19 | H35 | 1.081390 |
| C20 | C21 | 1.384181 |
| C20 | H36 | 1.079665 |
| C21 | H37 | 1.080275 |
| C25 | C28 | 1.499112 |
| C26 | C27 | 1.503017 |
| C26 | H40 | 1.090961 |
| C26 | H39 | 1.092318 |
| C27 | C30 | 1.392228 |
| C27 | C29 | 1.388485 |
| C28 | H41 | 1.087484 |
| C28 | H42 | 1.088962 |
| C28 | H43 | 1.088960 |
| C29 | H44 | 1.083814 |
| C29 | C31 | 1.387250 |
| C30 | H45 | 1.086386 |
| C31 | H46 | 1.081789 |
| C31 | C32 | 1.384337 |
| C32 | H47 | 1.084490 |
Solvation input
| CPCM Dielectric | -0.03921981Eh |
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 | -1801.67856753 | Eh |
| Nuclear Repulsion | 3641.95501328 | Eh |
| Electronic Energy | -5443.63358081 | Eh |
| One Electron Energy | -9723.01795836 | Eh |
| Two Electron Energy | 4279.38437755 | Eh |
| Potential Energy | -3596.68500905 | Eh |
| Kinetic Energy | 1795.00644153 | Eh |
| Virial Ratio | 2.00371705 | |
| Dispersion correction | -0.031037699 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.11740 | 55.18198 | 0.06458 |
| y | -8.96242 | 8.27630 | -0.68612 |
| z | 3.48784 | -5.28971 | -1.80187 |
| μ [Debye] | 4.90355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67856753 | Eh |
| Final Single Point Energy | -1801.70960522 | |
| CPCM Dielectric | -0.03921981 | Eh |
| Nuclear Repulsion | 3641.95501328 | Eh |
| Dispersion correction | -0.031037699 | Eh |
Report data
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