GENERAL INFO
| Title: | Pyrifluquinazon_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351695 |
| 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 | 1.373363 |
| F2 | C23 | 1.330044 |
| F3 | C23 | 1.328440 |
| F4 | C23 | 1.329088 |
| F5 | C24 | 1.328038 |
| F6 | C24 | 1.329947 |
| F7 | C24 | 1.330398 |
| O8 | C22 | 1.212894 |
| O9 | C25 | 1.209979 |
| N10 | C22 | 1.345147 |
| N10 | N12 | 1.386777 |
| N10 | C15 | 1.454526 |
| N11 | C22 | 1.421172 |
| N11 | C25 | 1.393701 |
| N11 | C16 | 1.417802 |
| N12 | C26 | 1.461106 |
| N12 | H38 | 1.013271 |
| N13 | C32 | 1.325733 |
| N13 | C30 | 1.328414 |
| C14 | C15 | 1.495209 |
| C14 | C19 | 1.382710 |
| C14 | C16 | 1.387075 |
| C15 | H34 | 1.095147 |
| C15 | H33 | 1.086988 |
| C16 | C20 | 1.386543 |
| C17 | C18 | 1.514269 |
| C17 | C21 | 1.390669 |
| C17 | C19 | 1.392183 |
| C18 | C23 | 1.546041 |
| C18 | C24 | 1.546406 |
| C19 | H35 | 1.080811 |
| C20 | H36 | 1.079269 |
| C20 | C21 | 1.384919 |
| C21 | H37 | 1.079875 |
| C25 | C28 | 1.500652 |
| C26 | C27 | 1.499377 |
| C26 | H40 | 1.094609 |
| C26 | H39 | 1.091816 |
| C27 | C30 | 1.388298 |
| C27 | C29 | 1.390978 |
| C28 | H43 | 1.088939 |
| C28 | H41 | 1.087276 |
| C28 | H42 | 1.088523 |
| C29 | C31 | 1.383384 |
| C29 | H44 | 1.083716 |
| C30 | H45 | 1.086361 |
| C31 | H46 | 1.081774 |
| C31 | C32 | 1.388236 |
| C32 | H47 | 1.084571 |
Solvation input
| CPCM Dielectric | -0.03638524Eh |
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 | -1801.68129055 | Eh |
| Nuclear Repulsion | 3495.67029058 | Eh |
| Electronic Energy | -5297.35158113 | Eh |
| One Electron Energy | -9430.70639248 | Eh |
| Two Electron Energy | 4133.35481135 | Eh |
| Potential Energy | -3596.69024328 | Eh |
| Kinetic Energy | 1795.00895273 | Eh |
| Virial Ratio | 2.00371716 | |
| Dispersion correction | -0.027062871 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.85760 | 61.40575 | -0.45185 |
| y | -18.26004 | 15.80843 | -2.45161 |
| z | 7.85378 | -8.83970 | -0.98592 |
| μ [Debye] | 6.81402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68129055 | Eh |
| Final Single Point Energy | -1801.70835342 | |
| CPCM Dielectric | -0.03638524 | Eh |
| Nuclear Repulsion | 3495.67029058 | Eh |
| Dispersion correction | -0.027062871 | Eh |
Report data
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