GENERAL INFO
| Title: | Pyrifluquinazon_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351692 |
| 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 | 1.373666 |
| F2 | C23 | 1.330570 |
| F3 | C23 | 1.328984 |
| F4 | C23 | 1.329179 |
| F5 | C24 | 1.328190 |
| F6 | C24 | 1.328663 |
| F7 | C24 | 1.331534 |
| O8 | C22 | 1.212878 |
| O9 | C25 | 1.210174 |
| N10 | N12 | 1.386153 |
| N10 | C22 | 1.346325 |
| N10 | C15 | 1.454321 |
| N11 | C16 | 1.418715 |
| N11 | C25 | 1.395204 |
| N11 | C22 | 1.420983 |
| N12 | H38 | 1.013516 |
| N12 | C26 | 1.461528 |
| N13 | C30 | 1.328082 |
| N13 | C32 | 1.325835 |
| C14 | C19 | 1.384417 |
| C14 | C15 | 1.494844 |
| C14 | C16 | 1.386068 |
| C15 | H33 | 1.095533 |
| C15 | H34 | 1.087105 |
| C16 | C20 | 1.387979 |
| C17 | C18 | 1.514141 |
| C17 | C19 | 1.390380 |
| C17 | C21 | 1.392719 |
| C18 | C23 | 1.544714 |
| C18 | C24 | 1.549111 |
| C19 | H35 | 1.081218 |
| C20 | C21 | 1.384106 |
| C20 | H36 | 1.079120 |
| C21 | H37 | 1.080074 |
| C25 | C28 | 1.500479 |
| C26 | C27 | 1.499201 |
| C26 | H40 | 1.091722 |
| C26 | H39 | 1.094434 |
| C27 | C30 | 1.388774 |
| C27 | C29 | 1.390652 |
| C28 | H41 | 1.088658 |
| C28 | H43 | 1.087402 |
| C28 | H42 | 1.089512 |
| C29 | H44 | 1.083693 |
| C29 | C31 | 1.383616 |
| C30 | H45 | 1.086403 |
| C31 | H46 | 1.081705 |
| C31 | C32 | 1.388057 |
| C32 | H47 | 1.084518 |
Solvation input
| CPCM Dielectric | -0.03600513Eh |
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 | -1801.68102615 | Eh |
| Nuclear Repulsion | 3479.75398385 | Eh |
| Electronic Energy | -5281.43500999 | Eh |
| One Electron Energy | -9399.12041222 | Eh |
| Two Electron Energy | 4117.68540222 | Eh |
| Potential Energy | -3596.67536518 | Eh |
| Kinetic Energy | 1794.99433904 | Eh |
| Virial Ratio | 2.00372519 | |
| Dispersion correction | -0.027068229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.11521 | 64.44910 | -0.66612 |
| y | -20.37659 | 18.13755 | -2.23903 |
| z | -3.43664 | 4.52454 | 1.08790 |
| μ [Debye] | 6.55001 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68102615 | Eh |
| Final Single Point Energy | -1801.70809438 | |
| CPCM Dielectric | -0.03600513 | Eh |
| Nuclear Repulsion | 3479.75398385 | Eh |
| Dispersion correction | -0.027068229 | Eh |
Report data
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