GENERAL INFO
| Title: | Pyrifluquinazon_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351707 |
| 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 | 1.373752 |
| F2 | C23 | 1.329328 |
| F3 | C23 | 1.328863 |
| F4 | C23 | 1.330920 |
| F5 | C24 | 1.330458 |
| F6 | C24 | 1.328654 |
| F7 | C24 | 1.329028 |
| O8 | C22 | 1.214157 |
| O9 | C25 | 1.210577 |
| N10 | C22 | 1.345416 |
| N10 | C15 | 1.453346 |
| N10 | N12 | 1.386479 |
| N11 | C22 | 1.419118 |
| N11 | C25 | 1.393459 |
| N11 | C16 | 1.419335 |
| N12 | H38 | 1.012704 |
| N12 | C26 | 1.466151 |
| N13 | C32 | 1.329485 |
| N13 | C30 | 1.324084 |
| C14 | C16 | 1.385908 |
| C14 | C19 | 1.382758 |
| C14 | C15 | 1.494992 |
| C15 | H34 | 1.087525 |
| C15 | H33 | 1.095195 |
| C16 | C20 | 1.386506 |
| C17 | C18 | 1.513554 |
| C17 | C21 | 1.393212 |
| C17 | C19 | 1.390244 |
| C18 | C23 | 1.546202 |
| C18 | C24 | 1.544534 |
| C19 | H35 | 1.081244 |
| C20 | C21 | 1.384616 |
| C20 | H36 | 1.079670 |
| C21 | H37 | 1.079798 |
| C25 | C28 | 1.499990 |
| C26 | C27 | 1.502196 |
| C26 | H40 | 1.090977 |
| C26 | H39 | 1.092222 |
| C27 | C30 | 1.392137 |
| C27 | C29 | 1.388632 |
| C28 | H43 | 1.087625 |
| C28 | H41 | 1.089235 |
| C28 | H42 | 1.088812 |
| C29 | H44 | 1.084065 |
| C29 | C31 | 1.387340 |
| C30 | H45 | 1.086508 |
| C31 | H46 | 1.081716 |
| C31 | C32 | 1.384441 |
| C32 | H47 | 1.084489 |
Solvation input
| CPCM Dielectric | -0.03970614Eh |
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 | -1801.67957823 | Eh |
| Nuclear Repulsion | 3623.49185164 | Eh |
| Electronic Energy | -5425.17142987 | Eh |
| One Electron Energy | -9686.08690276 | Eh |
| Two Electron Energy | 4260.91547289 | Eh |
| Potential Energy | -3596.68524225 | Eh |
| Kinetic Energy | 1795.00566401 | Eh |
| Virial Ratio | 2.00371805 | |
| Dispersion correction | -0.030423236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.76496 | 55.92013 | 0.15517 |
| y | -10.02356 | 9.30071 | -0.72285 |
| z | 2.69225 | -4.45700 | -1.76474 |
| μ [Debye] | 4.86335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67957823 | Eh |
| Final Single Point Energy | -1801.71000147 | |
| CPCM Dielectric | -0.03970614 | Eh |
| Nuclear Repulsion | 3623.49185164 | Eh |
| Dispersion correction | -0.030423236 | Eh |
Report data
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