GENERAL INFO
| Title: | Pyrifluquinazon_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351731 |
| 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 | 1.373795 |
| F2 | C23 | 1.329193 |
| F3 | C23 | 1.329381 |
| F4 | C23 | 1.330866 |
| F5 | C24 | 1.327921 |
| F6 | C24 | 1.328379 |
| F7 | C24 | 1.332958 |
| O8 | C22 | 1.213016 |
| O9 | C25 | 1.210151 |
| N10 | C22 | 1.347223 |
| N10 | C15 | 1.453654 |
| N10 | N12 | 1.384488 |
| N11 | C16 | 1.419816 |
| N11 | C25 | 1.396164 |
| N11 | C22 | 1.419958 |
| N12 | H38 | 1.013626 |
| N12 | C26 | 1.461948 |
| N13 | C32 | 1.325927 |
| N13 | C30 | 1.327745 |
| C14 | C16 | 1.386352 |
| C14 | C19 | 1.382655 |
| C14 | C15 | 1.494194 |
| C15 | H33 | 1.095620 |
| C15 | H34 | 1.086064 |
| C16 | C20 | 1.386775 |
| C17 | C18 | 1.512353 |
| C17 | C21 | 1.391802 |
| C17 | C19 | 1.390987 |
| C18 | C23 | 1.546470 |
| C18 | C24 | 1.548668 |
| C19 | H35 | 1.081435 |
| C20 | C21 | 1.384195 |
| C20 | H36 | 1.079246 |
| C21 | H37 | 1.080202 |
| C25 | C28 | 1.499681 |
| C26 | H39 | 1.091763 |
| C26 | C27 | 1.499890 |
| C26 | H40 | 1.094651 |
| C27 | C30 | 1.389502 |
| C27 | C29 | 1.390512 |
| C28 | H43 | 1.089172 |
| C28 | H42 | 1.087498 |
| C28 | H41 | 1.088638 |
| C29 | H44 | 1.083836 |
| C29 | C31 | 1.384073 |
| C30 | H45 | 1.086213 |
| C31 | C32 | 1.388002 |
| C31 | H46 | 1.081844 |
| C32 | H47 | 1.084035 |
Solvation input
| CPCM Dielectric | -0.03657610Eh |
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 | -1801.68051454 | Eh |
| Nuclear Repulsion | 3676.94933565 | Eh |
| Electronic Energy | -5478.62985020 | Eh |
| One Electron Energy | -9794.56251175 | Eh |
| Two Electron Energy | 4315.93266155 | Eh |
| Potential Energy | -3596.69263210 | Eh |
| Kinetic Energy | 1795.01211756 | Eh |
| Virial Ratio | 2.00371496 | |
| Dispersion correction | -0.031945419 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.88396 | 53.27916 | -1.60479 |
| y | -8.09085 | 6.53274 | -1.55811 |
| z | -3.00550 | 1.08522 | -1.92028 |
| μ [Debye] | 7.49315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68051454 | Eh |
| Final Single Point Energy | -1801.71245996 | |
| CPCM Dielectric | -0.0365761 | Eh |
| Nuclear Repulsion | 3676.94933565 | Eh |
| Dispersion correction | -0.031945419 | Eh |
Report data
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