GENERAL INFO
| Title: | Pyrifluquinazon_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351727 |
| 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 | 1.374010 |
| F2 | C23 | 1.329964 |
| F3 | C23 | 1.329460 |
| F4 | C23 | 1.329222 |
| F5 | C24 | 1.329451 |
| F6 | C24 | 1.329736 |
| F7 | C24 | 1.329294 |
| O8 | C22 | 1.214204 |
| O9 | C25 | 1.210984 |
| N10 | C15 | 1.453301 |
| N10 | C22 | 1.342837 |
| N10 | N12 | 1.389837 |
| N11 | C16 | 1.417854 |
| N11 | C25 | 1.392982 |
| N11 | C22 | 1.423140 |
| N12 | H38 | 1.013450 |
| N12 | C26 | 1.464021 |
| N13 | C32 | 1.326713 |
| N13 | C30 | 1.327909 |
| C14 | C19 | 1.383932 |
| C14 | C15 | 1.494945 |
| C14 | C16 | 1.385539 |
| C15 | H34 | 1.087812 |
| C15 | H33 | 1.094975 |
| C16 | C20 | 1.387294 |
| C17 | C18 | 1.514598 |
| C17 | C21 | 1.393747 |
| C17 | C19 | 1.389924 |
| C18 | C23 | 1.545925 |
| C18 | C24 | 1.545842 |
| C19 | H35 | 1.080967 |
| C20 | C21 | 1.384108 |
| C20 | H36 | 1.079410 |
| C21 | H37 | 1.079422 |
| C25 | C28 | 1.499752 |
| C26 | H39 | 1.091020 |
| C26 | H40 | 1.092265 |
| C26 | C27 | 1.501194 |
| C27 | C30 | 1.389741 |
| C27 | C29 | 1.390560 |
| C28 | H41 | 1.089359 |
| C28 | H43 | 1.089332 |
| C28 | H42 | 1.087790 |
| C29 | C31 | 1.383288 |
| C29 | H44 | 1.083965 |
| C30 | H45 | 1.086590 |
| C31 | H46 | 1.081736 |
| C31 | C32 | 1.387742 |
| C32 | H47 | 1.084464 |
Solvation input
| CPCM Dielectric | -0.03803019Eh |
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 | -1801.68058812 | Eh |
| Nuclear Repulsion | 3478.82795346 | Eh |
| Electronic Energy | -5280.50854158 | Eh |
| One Electron Energy | -9397.65336365 | Eh |
| Two Electron Energy | 4117.14482207 | Eh |
| Potential Energy | -3596.67181595 | Eh |
| Kinetic Energy | 1794.99122782 | Eh |
| Virial Ratio | 2.00372668 | |
| Dispersion correction | -0.028037256 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.16763 | 69.41685 | -0.75078 |
| y | -22.64473 | 20.15780 | -2.48693 |
| z | 0.77694 | -0.28117 | 0.49576 |
| μ [Debye] | 6.72221 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68058812 | Eh |
| Final Single Point Energy | -1801.70862538 | |
| CPCM Dielectric | -0.03803019 | Eh |
| Nuclear Repulsion | 3478.82795346 | Eh |
| Dispersion correction | -0.028037256 | Eh |
Report data
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