GENERAL INFO
| Title: | Pyrifluquinazon_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351718 |
| 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 | 1.373522 |
| F2 | C23 | 1.330870 |
| F3 | C23 | 1.329209 |
| F4 | C23 | 1.328784 |
| F5 | C24 | 1.330458 |
| F6 | C24 | 1.329556 |
| F7 | C24 | 1.329628 |
| O8 | C22 | 1.214922 |
| O9 | C25 | 1.210752 |
| N10 | C15 | 1.453846 |
| N10 | C22 | 1.343741 |
| N10 | N12 | 1.386341 |
| N11 | C16 | 1.419259 |
| N11 | C22 | 1.417589 |
| N11 | C25 | 1.392847 |
| N12 | H38 | 1.013425 |
| N12 | C26 | 1.465959 |
| N13 | C32 | 1.329565 |
| N13 | C30 | 1.324453 |
| C14 | C16 | 1.387575 |
| C14 | C19 | 1.382951 |
| C14 | C15 | 1.495511 |
| C15 | H34 | 1.095698 |
| C15 | H33 | 1.088039 |
| C16 | C20 | 1.385779 |
| C17 | C19 | 1.391791 |
| C17 | C21 | 1.391437 |
| C17 | C18 | 1.513266 |
| C18 | C24 | 1.546506 |
| C18 | C23 | 1.547597 |
| C19 | H35 | 1.081319 |
| C20 | C21 | 1.385426 |
| C20 | H36 | 1.079605 |
| C21 | H37 | 1.080132 |
| C25 | C28 | 1.501575 |
| C26 | C27 | 1.503423 |
| C26 | H39 | 1.091111 |
| C26 | H40 | 1.092660 |
| C27 | C30 | 1.392464 |
| C27 | C29 | 1.388633 |
| C28 | H41 | 1.088143 |
| C28 | H43 | 1.089696 |
| C28 | H42 | 1.089556 |
| C29 | C31 | 1.387356 |
| C29 | H44 | 1.084058 |
| C30 | H45 | 1.086508 |
| C31 | H46 | 1.081856 |
| C31 | C32 | 1.384714 |
| C32 | H47 | 1.084556 |
Solvation input
| CPCM Dielectric | -0.04005560Eh |
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 | -1801.67951262 | Eh |
| Nuclear Repulsion | 3639.32353958 | Eh |
| Electronic Energy | -5441.00305220 | Eh |
| One Electron Energy | -9717.60515982 | Eh |
| Two Electron Energy | 4276.60210762 | Eh |
| Potential Energy | -3596.65989553 | Eh |
| Kinetic Energy | 1794.98038290 | Eh |
| Virial Ratio | 2.00373215 | |
| Dispersion correction | -0.030726492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.06233 | 54.30899 | 0.24666 |
| y | -9.15084 | 9.17865 | 0.02781 |
| z | -1.10171 | 3.34374 | 2.24203 |
| μ [Debye] | 5.73360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67951262 | Eh |
| Final Single Point Energy | -1801.71023911 | |
| CPCM Dielectric | -0.0400556 | Eh |
| Nuclear Repulsion | 3639.32353958 | Eh |
| Dispersion correction | -0.030726492 | Eh |
Report data
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