GENERAL INFO
| Title: | Pyrifluquinazon_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351706 |
| 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 | 1.373295 |
| F2 | C23 | 1.329825 |
| F3 | C23 | 1.328924 |
| F4 | C23 | 1.329020 |
| F5 | C24 | 1.328358 |
| F6 | C24 | 1.330251 |
| F7 | C24 | 1.330161 |
| O8 | C22 | 1.213175 |
| O9 | C25 | 1.209586 |
| N10 | C22 | 1.347678 |
| N10 | C15 | 1.453876 |
| N10 | N12 | 1.384049 |
| N11 | C16 | 1.420008 |
| N11 | C22 | 1.417955 |
| N11 | C25 | 1.398008 |
| N12 | H38 | 1.013699 |
| N12 | C26 | 1.462230 |
| N13 | C32 | 1.328887 |
| N13 | C30 | 1.325517 |
| C14 | C16 | 1.386070 |
| C14 | C19 | 1.383720 |
| C14 | C15 | 1.493585 |
| C15 | H34 | 1.095759 |
| C15 | H33 | 1.086819 |
| C16 | C20 | 1.387058 |
| C17 | C18 | 1.514720 |
| C17 | C21 | 1.391293 |
| C17 | C19 | 1.391731 |
| C18 | C23 | 1.546362 |
| C18 | C24 | 1.544290 |
| C19 | H35 | 1.080813 |
| C20 | C21 | 1.384698 |
| C20 | H36 | 1.079502 |
| C21 | H37 | 1.079960 |
| C25 | C28 | 1.500018 |
| C26 | H39 | 1.094242 |
| C26 | C27 | 1.498870 |
| C26 | H40 | 1.091417 |
| C27 | C30 | 1.391191 |
| C27 | C29 | 1.388405 |
| C28 | H41 | 1.087484 |
| C28 | H43 | 1.088639 |
| C28 | H42 | 1.088913 |
| C29 | H44 | 1.083827 |
| C29 | C31 | 1.386063 |
| C30 | H45 | 1.086292 |
| C31 | H46 | 1.081422 |
| C31 | C32 | 1.385352 |
| C32 | H47 | 1.083796 |
Solvation input
| CPCM Dielectric | -0.03530666Eh |
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 | -1801.68091155 | Eh |
| Nuclear Repulsion | 3660.01390844 | Eh |
| Electronic Energy | -5461.69482000 | Eh |
| One Electron Energy | -9759.67281368 | Eh |
| Two Electron Energy | 4297.97799369 | Eh |
| Potential Energy | -3596.69254745 | Eh |
| Kinetic Energy | 1795.01163590 | Eh |
| Virial Ratio | 2.00371545 | |
| Dispersion correction | -0.031108294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.67930 | 53.02063 | -1.65866 |
| y | -5.44797 | 5.05408 | -0.39389 |
| z | -0.40279 | 0.95913 | 0.55633 |
| μ [Debye] | 4.55813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68091155 | Eh |
| Final Single Point Energy | -1801.71201985 | |
| CPCM Dielectric | -0.03530666 | Eh |
| Nuclear Repulsion | 3660.01390844 | Eh |
| Dispersion correction | -0.031108294 | Eh |
Report data
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