GENERAL INFO
| Title: | Pyrifluquinazon_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351691 |
| 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 | 1.373635 |
| F2 | C23 | 1.331120 |
| F3 | C23 | 1.328402 |
| F4 | C23 | 1.328537 |
| F5 | C24 | 1.330535 |
| F6 | C24 | 1.329302 |
| F7 | C24 | 1.329102 |
| O8 | C22 | 1.213323 |
| O9 | C25 | 1.210237 |
| N10 | N12 | 1.386752 |
| N10 | C22 | 1.346333 |
| N10 | C15 | 1.455102 |
| N11 | C22 | 1.419592 |
| N11 | C25 | 1.394844 |
| N11 | C16 | 1.419178 |
| N12 | H38 | 1.013521 |
| N12 | C26 | 1.460931 |
| N13 | C32 | 1.325667 |
| N13 | C30 | 1.328517 |
| C14 | C19 | 1.384904 |
| C14 | C15 | 1.495473 |
| C14 | C16 | 1.385800 |
| C15 | H34 | 1.087215 |
| C15 | H33 | 1.095475 |
| C16 | C20 | 1.387772 |
| C17 | C21 | 1.393105 |
| C17 | C19 | 1.390799 |
| C17 | C18 | 1.514862 |
| C18 | C24 | 1.545252 |
| C18 | C23 | 1.549538 |
| C19 | H35 | 1.081233 |
| C20 | C21 | 1.384424 |
| C20 | H36 | 1.079338 |
| C21 | H37 | 1.080116 |
| C25 | C28 | 1.500583 |
| C26 | C27 | 1.499482 |
| C26 | H40 | 1.091799 |
| C26 | H39 | 1.094590 |
| C27 | C29 | 1.390973 |
| C27 | C30 | 1.388197 |
| C28 | H42 | 1.087479 |
| C28 | H43 | 1.088820 |
| C28 | H41 | 1.089471 |
| C29 | C31 | 1.383337 |
| C29 | H44 | 1.083631 |
| C30 | H45 | 1.086296 |
| C31 | C32 | 1.388279 |
| C31 | H46 | 1.081704 |
| C32 | H47 | 1.084556 |
Solvation input
| CPCM Dielectric | -0.03625635Eh |
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 | -1801.68152981 | Eh |
| Nuclear Repulsion | 3473.01110176 | Eh |
| Electronic Energy | -5274.69263157 | Eh |
| One Electron Energy | -9385.60007005 | Eh |
| Two Electron Energy | 4110.90743849 | Eh |
| Potential Energy | -3596.66422132 | Eh |
| Kinetic Energy | 1794.98269151 | Eh |
| Virial Ratio | 2.00373198 | |
| Dispersion correction | -0.026833379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -64.67543 | 64.02487 | -0.65056 |
| y | -21.52276 | 19.52641 | -1.99635 |
| z | -2.75435 | 4.15989 | 1.40554 |
| μ [Debye] | 6.42236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68152981 | Eh |
| Final Single Point Energy | -1801.70836319 | |
| CPCM Dielectric | -0.03625635 | Eh |
| Nuclear Repulsion | 3473.01110176 | Eh |
| Dispersion correction | -0.026833379 | Eh |
Report data
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