GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429403 |
| 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 | 1.343004 |
| O1 | C12 | 1.375348 |
| O2 | C23 | 1.429545 |
| O2 | C17 | 1.319235 |
| O3 | C17 | 1.204786 |
| O4 | C24 | 1.414570 |
| O4 | N7 | 1.362451 |
| O5 | C20 | 1.321885 |
| O5 | C25 | 1.424115 |
| O6 | C21 | 1.322065 |
| O6 | C26 | 1.423843 |
| N7 | C14 | 1.273483 |
| N8 | C19 | 1.311730 |
| N8 | C20 | 1.327831 |
| N9 | C19 | 1.314262 |
| N9 | C21 | 1.326329 |
| C10 | C14 | 1.482496 |
| C10 | C11 | 1.400344 |
| C10 | C13 | 1.391419 |
| C11 | C12 | 1.389151 |
| C11 | C17 | 1.490287 |
| C12 | C15 | 1.382965 |
| C13 | H27 | 1.081388 |
| C13 | C16 | 1.386171 |
| C14 | C18 | 1.498160 |
| C15 | C16 | 1.383582 |
| C15 | H28 | 1.082277 |
| C16 | H29 | 1.081826 |
| C18 | H31 | 1.090589 |
| C18 | H30 | 1.087619 |
| C18 | H32 | 1.092246 |
| C20 | C22 | 1.386812 |
| C21 | C22 | 1.389522 |
| C22 | H33 | 1.080402 |
| C23 | H35 | 1.089972 |
| C23 | H34 | 1.086320 |
| C23 | H36 | 1.090122 |
| C24 | H38 | 1.088851 |
| C24 | H37 | 1.092788 |
| C24 | H39 | 1.093103 |
| C25 | H42 | 1.090369 |
| C25 | H41 | 1.087243 |
| C25 | H40 | 1.090538 |
| C26 | H43 | 1.087239 |
| C26 | H44 | 1.090468 |
| C26 | H45 | 1.090329 |
Solvation input
| CPCM Dielectric | -0.03360377Eh |
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 | -1274.93766676 | Eh |
| Nuclear Repulsion | 2411.78836598 | Eh |
| Electronic Energy | -3686.72603274 | Eh |
| One Electron Energy | -6535.13796665 | Eh |
| Two Electron Energy | 2848.41193391 | Eh |
| Potential Energy | -2544.70157563 | Eh |
| Kinetic Energy | 1269.76390888 | Eh |
| Virial Ratio | 2.00407458 | |
| Dispersion correction | -0.021686906 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.87877 | 9.42031 | 0.54154 |
| y | 6.43454 | -6.50283 | -0.06829 |
| z | -3.21331 | 1.69712 | -1.51619 |
| μ [Debye] | 4.09597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93766676 | Eh |
| Final Single Point Energy | -1274.95935366 | |
| CPCM Dielectric | -0.03360377 | Eh |
| Nuclear Repulsion | 2411.78836598 | Eh |
| Dispersion correction | -0.021686906 | Eh |
Report data
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