GENERAL INFO
| Title: | Pyrifluquinazon_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351732 |
| 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 | 1.375708 |
| F2 | C23 | 1.328791 |
| F3 | C23 | 1.327721 |
| F4 | C23 | 1.331989 |
| F5 | C24 | 1.329552 |
| F6 | C24 | 1.328713 |
| F7 | C24 | 1.331062 |
| O8 | C22 | 1.213153 |
| O9 | C25 | 1.209943 |
| N10 | C15 | 1.453977 |
| N10 | C22 | 1.347588 |
| N10 | N12 | 1.384037 |
| N11 | C16 | 1.421466 |
| N11 | C22 | 1.419525 |
| N11 | C25 | 1.396770 |
| N12 | H38 | 1.013817 |
| N12 | C26 | 1.463606 |
| N13 | C32 | 1.326106 |
| N13 | C30 | 1.327222 |
| C14 | C16 | 1.386813 |
| C14 | C19 | 1.382404 |
| C14 | C15 | 1.493182 |
| C15 | H34 | 1.095895 |
| C15 | H33 | 1.086421 |
| C16 | C20 | 1.386623 |
| C17 | C21 | 1.391511 |
| C17 | C18 | 1.513551 |
| C17 | C19 | 1.391892 |
| C18 | C23 | 1.549551 |
| C18 | C24 | 1.547140 |
| C19 | H35 | 1.081468 |
| C20 | C21 | 1.385588 |
| C20 | H36 | 1.079029 |
| C21 | H37 | 1.080029 |
| C25 | C28 | 1.500029 |
| C26 | H40 | 1.091692 |
| C26 | H39 | 1.094317 |
| C26 | C27 | 1.499088 |
| C27 | C30 | 1.389983 |
| C27 | C29 | 1.390213 |
| C28 | H43 | 1.087337 |
| C28 | H41 | 1.088751 |
| C28 | H42 | 1.088458 |
| C29 | H44 | 1.083849 |
| C29 | C31 | 1.384273 |
| C30 | H45 | 1.086324 |
| C31 | H46 | 1.081634 |
| C31 | C32 | 1.387741 |
| C32 | H47 | 1.083606 |
Solvation input
| CPCM Dielectric | -0.03639071Eh |
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 | -1801.67989725 | Eh |
| Nuclear Repulsion | 3680.87777642 | Eh |
| Electronic Energy | -5482.55767367 | Eh |
| One Electron Energy | -9802.38920760 | Eh |
| Two Electron Energy | 4319.83153393 | Eh |
| Potential Energy | -3596.67980963 | Eh |
| Kinetic Energy | 1794.99991239 | Eh |
| Virial Ratio | 2.00372144 | |
| Dispersion correction | -0.032172542 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.12362 | 53.62672 | -1.49689 |
| y | -8.36477 | 6.40418 | -1.96059 |
| z | -1.21020 | 2.75366 | 1.54346 |
| μ [Debye] | 7.39610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67989725 | Eh |
| Final Single Point Energy | -1801.71206979 | |
| CPCM Dielectric | -0.03639071 | Eh |
| Nuclear Repulsion | 3680.87777642 | Eh |
| Dispersion correction | -0.032172542 | Eh |
Report data
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