GENERAL INFO
| Title: | Pyrifluquinazon_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351714 |
| 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 | 1.373267 |
| F2 | C23 | 1.331455 |
| F3 | C23 | 1.328854 |
| F4 | C23 | 1.327910 |
| F5 | C24 | 1.329428 |
| F6 | C24 | 1.329798 |
| F7 | C24 | 1.329999 |
| O8 | C22 | 1.214097 |
| O9 | C25 | 1.210389 |
| N10 | C15 | 1.452862 |
| N10 | C22 | 1.345048 |
| N10 | N12 | 1.387294 |
| N11 | C22 | 1.418129 |
| N11 | C25 | 1.394091 |
| N11 | C16 | 1.419417 |
| N12 | C26 | 1.464934 |
| N12 | H38 | 1.013087 |
| N13 | C30 | 1.328181 |
| N13 | C32 | 1.326061 |
| C14 | C19 | 1.382743 |
| C14 | C16 | 1.386807 |
| C14 | C15 | 1.494866 |
| C15 | H34 | 1.095236 |
| C15 | H33 | 1.087661 |
| C16 | C20 | 1.385865 |
| C17 | C21 | 1.391291 |
| C17 | C18 | 1.513434 |
| C17 | C19 | 1.392110 |
| C18 | C24 | 1.545737 |
| C18 | C23 | 1.548062 |
| C19 | H35 | 1.081174 |
| C20 | C21 | 1.384804 |
| C20 | H36 | 1.079572 |
| C21 | H37 | 1.080002 |
| C25 | C28 | 1.499812 |
| C26 | C27 | 1.501637 |
| C26 | H39 | 1.090868 |
| C26 | H40 | 1.092521 |
| C27 | C30 | 1.390287 |
| C27 | C29 | 1.390788 |
| C28 | H43 | 1.087598 |
| C28 | H42 | 1.089149 |
| C28 | H41 | 1.088796 |
| C29 | C31 | 1.383350 |
| C29 | H44 | 1.083935 |
| C30 | H45 | 1.086519 |
| C31 | H46 | 1.081695 |
| C31 | C32 | 1.387858 |
| C32 | H47 | 1.084565 |
Solvation input
| CPCM Dielectric | -0.03946092Eh |
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 | -1801.68023429 | Eh |
| Nuclear Repulsion | 3622.21091292 | Eh |
| Electronic Energy | -5423.89114720 | Eh |
| One Electron Energy | -9684.87739768 | Eh |
| Two Electron Energy | 4260.98625047 | Eh |
| Potential Energy | -3596.68223864 | Eh |
| Kinetic Energy | 1795.00200436 | Eh |
| Virial Ratio | 2.00372046 | |
| Dispersion correction | -0.029838869 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -58.50266 | 56.95779 | -1.54488 |
| y | -10.32710 | 9.60130 | -0.72580 |
| z | 2.52058 | -0.10921 | 2.41137 |
| μ [Debye] | 7.50934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68023429 | Eh |
| Final Single Point Energy | -1801.71007315 | |
| CPCM Dielectric | -0.03946092 | Eh |
| Nuclear Repulsion | 3622.21091292 | Eh |
| Dispersion correction | -0.029838869 | Eh |
Report data
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