GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429409 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N3O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.344652 |
| O1 | C12 | 1.376258 |
| O2 | C23 | 1.428990 |
| O2 | C17 | 1.317596 |
| O3 | C17 | 1.205132 |
| O4 | C24 | 1.413878 |
| O4 | N7 | 1.361579 |
| O5 | C20 | 1.321983 |
| O5 | C25 | 1.424876 |
| O6 | C21 | 1.321983 |
| O6 | C26 | 1.424186 |
| N7 | C14 | 1.273244 |
| N8 | C20 | 1.326860 |
| N8 | C19 | 1.311337 |
| N9 | C21 | 1.326581 |
| N9 | C19 | 1.313712 |
| C10 | C14 | 1.482165 |
| C10 | C13 | 1.391406 |
| C10 | C11 | 1.400245 |
| C11 | C12 | 1.390660 |
| C11 | C17 | 1.491072 |
| C12 | C15 | 1.382363 |
| C13 | H27 | 1.081450 |
| C13 | C16 | 1.385827 |
| C14 | C18 | 1.498411 |
| C15 | H28 | 1.082273 |
| C15 | C16 | 1.384364 |
| C16 | H29 | 1.081843 |
| C18 | H32 | 1.090630 |
| C18 | H31 | 1.087680 |
| C18 | H30 | 1.092133 |
| C20 | C22 | 1.387205 |
| C21 | C22 | 1.389660 |
| C22 | H33 | 1.080442 |
| C23 | H34 | 1.089936 |
| C23 | H36 | 1.089927 |
| C23 | H35 | 1.086371 |
| C24 | H38 | 1.088865 |
| C24 | H37 | 1.092670 |
| C24 | H39 | 1.093082 |
| C25 | H42 | 1.087162 |
| C25 | H40 | 1.090449 |
| C25 | H41 | 1.090437 |
| C26 | H43 | 1.087185 |
| C26 | H44 | 1.090502 |
| C26 | H45 | 1.090303 |
Solvation input
| CPCM Dielectric | -0.03345866Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93672383 | Eh |
| Nuclear Repulsion | 2435.26622335 | Eh |
| Electronic Energy | -3710.20294718 | Eh |
| One Electron Energy | -6582.01789211 | Eh |
| Two Electron Energy | 2871.81494493 | Eh |
| Potential Energy | -2544.71176989 | Eh |
| Kinetic Energy | 1269.77504605 | Eh |
| Virial Ratio | 2.00406503 | |
| Dispersion correction | -0.022519709 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.33690 | 8.86765 | 0.53075 |
| y | 7.22887 | -7.28642 | -0.05755 |
| z | -3.85810 | 2.35989 | -1.49821 |
| μ [Debye] | 4.04269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93672383 | Eh |
| Final Single Point Energy | -1274.95924354 | |
| CPCM Dielectric | -0.03345866 | Eh |
| Nuclear Repulsion | 2435.26622335 | Eh |
| Dispersion correction | -0.022519709 | Eh |
Report data
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