GENERAL INFO
| Title: | Pyrifluquinazon_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351696 |
| 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 | 1.373307 |
| F2 | C23 | 1.329895 |
| F3 | C23 | 1.329277 |
| F4 | C23 | 1.329407 |
| F5 | C24 | 1.328105 |
| F6 | C24 | 1.331875 |
| F7 | C24 | 1.327690 |
| O8 | C22 | 1.212809 |
| O9 | C25 | 1.210155 |
| N10 | C15 | 1.454983 |
| N10 | N12 | 1.386532 |
| N10 | C22 | 1.346401 |
| N11 | C22 | 1.421357 |
| N11 | C25 | 1.394617 |
| N11 | C16 | 1.418112 |
| N12 | H38 | 1.013926 |
| N12 | C26 | 1.463022 |
| N13 | C32 | 1.326202 |
| N13 | C30 | 1.327925 |
| C14 | C19 | 1.383137 |
| C14 | C15 | 1.494572 |
| C14 | C16 | 1.386859 |
| C15 | H34 | 1.086932 |
| C15 | H33 | 1.095454 |
| C16 | C20 | 1.386423 |
| C17 | C18 | 1.512583 |
| C17 | C21 | 1.391466 |
| C17 | C19 | 1.391253 |
| C18 | C23 | 1.545509 |
| C18 | C24 | 1.549037 |
| C19 | H35 | 1.081260 |
| C20 | C21 | 1.384360 |
| C20 | H36 | 1.079441 |
| C21 | H37 | 1.080128 |
| C25 | C28 | 1.500208 |
| C26 | H39 | 1.094008 |
| C26 | C27 | 1.498761 |
| C26 | H40 | 1.091612 |
| C27 | C29 | 1.390375 |
| C27 | C30 | 1.389022 |
| C28 | H42 | 1.088606 |
| C28 | H41 | 1.087415 |
| C28 | H43 | 1.089949 |
| C29 | C31 | 1.383713 |
| C29 | H44 | 1.083781 |
| C30 | H45 | 1.086518 |
| C31 | C32 | 1.387974 |
| C31 | H46 | 1.081736 |
| C32 | H47 | 1.084498 |
Solvation input
| CPCM Dielectric | -0.03646181Eh |
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 | -1801.68025181 | Eh |
| Nuclear Repulsion | 3506.53344646 | Eh |
| Electronic Energy | -5308.21369827 | Eh |
| One Electron Energy | -9452.51499874 | Eh |
| Two Electron Energy | 4144.30130047 | Eh |
| Potential Energy | -3596.68708840 | Eh |
| Kinetic Energy | 1795.00683659 | Eh |
| Virial Ratio | 2.00371777 | |
| Dispersion correction | -0.027618142 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.42643 | 62.03568 | -0.39075 |
| y | -20.38760 | 18.43241 | -1.95519 |
| z | 0.21502 | 1.70793 | 1.92295 |
| μ [Debye] | 7.04091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68025181 | Eh |
| Final Single Point Energy | -1801.70786995 | |
| CPCM Dielectric | -0.03646181 | Eh |
| Nuclear Repulsion | 3506.53344646 | Eh |
| Dispersion correction | -0.027618142 | Eh |
Report data
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