GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429314 |
| 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 | 1.344692 |
| O1 | C12 | 1.377487 |
| O2 | C23 | 1.427184 |
| O2 | C17 | 1.318965 |
| O3 | C17 | 1.203435 |
| O4 | C24 | 1.416154 |
| O4 | N7 | 1.354209 |
| O5 | C20 | 1.321907 |
| O5 | C25 | 1.424632 |
| O6 | C21 | 1.321764 |
| O6 | C26 | 1.424083 |
| N7 | C14 | 1.273415 |
| N8 | C19 | 1.311208 |
| N8 | C20 | 1.327704 |
| N9 | C19 | 1.313901 |
| N9 | C21 | 1.326176 |
| C10 | C14 | 1.477536 |
| C10 | C11 | 1.399957 |
| C10 | C13 | 1.392650 |
| C11 | C12 | 1.384758 |
| C11 | C17 | 1.497847 |
| C12 | C15 | 1.383038 |
| C13 | C16 | 1.386663 |
| C13 | H27 | 1.081694 |
| C14 | C18 | 1.494334 |
| C15 | C16 | 1.383996 |
| C15 | H28 | 1.082310 |
| C16 | H29 | 1.081714 |
| C18 | H32 | 1.088701 |
| C18 | H30 | 1.092444 |
| C18 | H31 | 1.087797 |
| C20 | C22 | 1.387157 |
| C21 | C22 | 1.389452 |
| C22 | H33 | 1.080448 |
| C23 | H35 | 1.090344 |
| C23 | H34 | 1.086410 |
| C23 | H36 | 1.090216 |
| C24 | H39 | 1.092244 |
| C24 | H37 | 1.088770 |
| C24 | H38 | 1.092813 |
| C25 | H41 | 1.090428 |
| C25 | H40 | 1.087186 |
| C25 | H42 | 1.090395 |
| C26 | H45 | 1.087226 |
| C26 | H43 | 1.090348 |
| C26 | H44 | 1.090336 |
Solvation input
| CPCM Dielectric | -0.03540645Eh |
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 | -1274.93708004 | Eh |
| Nuclear Repulsion | 2465.88503852 | Eh |
| Electronic Energy | -3740.82211856 | Eh |
| One Electron Energy | -6644.00163240 | Eh |
| Two Electron Energy | 2903.17951384 | Eh |
| Potential Energy | -2544.72940423 | Eh |
| Kinetic Energy | 1269.79232419 | Eh |
| Virial Ratio | 2.00405165 | |
| Dispersion correction | -0.022873707 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.52108 | 8.11744 | -0.40364 |
| y | 8.00960 | -8.09663 | -0.08703 |
| z | -3.51029 | 1.95967 | -1.55062 |
| μ [Debye] | 4.07872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93708004 | Eh |
| Final Single Point Energy | -1274.95995375 | |
| CPCM Dielectric | -0.03540645 | Eh |
| Nuclear Repulsion | 2465.88503852 | Eh |
| Dispersion correction | -0.022873707 | Eh |
Report data
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