GENERAL INFO
| Title: | Pyrifluquinazon_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351700 |
| 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 | 1.374086 |
| F2 | C23 | 1.331472 |
| F3 | C23 | 1.328308 |
| F4 | C23 | 1.327987 |
| F5 | C24 | 1.329362 |
| F6 | C24 | 1.330034 |
| F7 | C24 | 1.329313 |
| O8 | C22 | 1.213178 |
| O9 | C25 | 1.210008 |
| N10 | C15 | 1.453964 |
| N10 | N12 | 1.383962 |
| N10 | C22 | 1.348136 |
| N11 | C25 | 1.397283 |
| N11 | C22 | 1.419029 |
| N11 | C16 | 1.419256 |
| N12 | H38 | 1.013179 |
| N12 | C26 | 1.456361 |
| N13 | C32 | 1.329713 |
| N13 | C30 | 1.324435 |
| C14 | C19 | 1.383458 |
| C14 | C15 | 1.493184 |
| C14 | C16 | 1.386183 |
| C15 | H34 | 1.096174 |
| C15 | H33 | 1.086534 |
| C16 | C20 | 1.386877 |
| C17 | C19 | 1.390515 |
| C17 | C18 | 1.512427 |
| C17 | C21 | 1.392129 |
| C18 | C23 | 1.547081 |
| C18 | C24 | 1.544312 |
| C19 | H35 | 1.081109 |
| C20 | C21 | 1.384158 |
| C20 | H36 | 1.079455 |
| C21 | H37 | 1.080473 |
| C25 | C28 | 1.500012 |
| C26 | C27 | 1.502134 |
| C26 | H39 | 1.095180 |
| C26 | H40 | 1.092342 |
| C27 | C29 | 1.386519 |
| C27 | C30 | 1.393295 |
| C28 | H43 | 1.087495 |
| C28 | H41 | 1.088896 |
| C28 | H42 | 1.088855 |
| C29 | C31 | 1.387860 |
| C29 | H44 | 1.083696 |
| C30 | H45 | 1.085779 |
| C31 | H46 | 1.081408 |
| C31 | C32 | 1.384088 |
| C32 | H47 | 1.084359 |
Solvation input
| CPCM Dielectric | -0.03520242Eh |
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 | -1801.68141961 | Eh |
| Nuclear Repulsion | 3614.61941627 | Eh |
| Electronic Energy | -5416.30083588 | Eh |
| One Electron Energy | -9668.89348031 | Eh |
| Two Electron Energy | 4252.59264443 | Eh |
| Potential Energy | -3596.69512503 | Eh |
| Kinetic Energy | 1795.01370542 | Eh |
| Virial Ratio | 2.00371458 | |
| Dispersion correction | -0.028600895 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -53.50139 | 52.01024 | -1.49115 |
| y | -6.62617 | 5.84542 | -0.78075 |
| z | -4.31571 | 4.12612 | -0.18959 |
| μ [Debye] | 4.30537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68141961 | Eh |
| Final Single Point Energy | -1801.7100205 | |
| CPCM Dielectric | -0.03520242 | Eh |
| Nuclear Repulsion | 3614.61941627 | Eh |
| Dispersion correction | -0.028600895 | Eh |
Report data
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