GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429305 |
| 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 | 1.345132 |
| O1 | C12 | 1.376087 |
| O2 | C23 | 1.428200 |
| O2 | C17 | 1.317638 |
| O3 | C17 | 1.204178 |
| O4 | N7 | 1.355531 |
| O4 | C24 | 1.415932 |
| O5 | C20 | 1.321297 |
| O5 | C25 | 1.424735 |
| O6 | C26 | 1.423645 |
| O6 | C21 | 1.321783 |
| N7 | C14 | 1.273585 |
| N8 | C19 | 1.310774 |
| N8 | C20 | 1.328335 |
| N9 | C19 | 1.313926 |
| N9 | C21 | 1.326430 |
| C10 | C13 | 1.392008 |
| C10 | C11 | 1.400543 |
| C10 | C14 | 1.477429 |
| C11 | C17 | 1.497105 |
| C11 | C12 | 1.383998 |
| C12 | C15 | 1.384394 |
| C13 | H27 | 1.081685 |
| C13 | C16 | 1.386936 |
| C14 | C18 | 1.494861 |
| C15 | H28 | 1.082253 |
| C15 | C16 | 1.382908 |
| C16 | H29 | 1.081686 |
| C18 | H32 | 1.092595 |
| C18 | H31 | 1.088179 |
| C18 | H30 | 1.088104 |
| C20 | C22 | 1.386587 |
| C21 | C22 | 1.389613 |
| C22 | H33 | 1.080565 |
| C23 | H35 | 1.090508 |
| C23 | H34 | 1.086692 |
| C23 | H36 | 1.090661 |
| C24 | H39 | 1.092187 |
| C24 | H38 | 1.092712 |
| C24 | H37 | 1.088998 |
| C25 | H40 | 1.087031 |
| C25 | H41 | 1.090479 |
| C25 | H42 | 1.090119 |
| C26 | H45 | 1.087188 |
| C26 | H44 | 1.090275 |
| C26 | H43 | 1.090400 |
Solvation input
| CPCM Dielectric | -0.03564260Eh |
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 | -1274.93764490 | Eh |
| Nuclear Repulsion | 2423.33876084 | Eh |
| Electronic Energy | -3698.27640574 | Eh |
| One Electron Energy | -6559.20192441 | Eh |
| Two Electron Energy | 2860.92551867 | Eh |
| Potential Energy | -2544.72275434 | Eh |
| Kinetic Energy | 1269.78510944 | Eh |
| Virial Ratio | 2.00405780 | |
| Dispersion correction | -0.021555311 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.26619 | 9.56159 | -0.70459 |
| y | 1.75194 | -1.88966 | -0.13772 |
| z | 5.41002 | -6.20409 | -0.79407 |
| μ [Debye] | 2.72100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9376449 | Eh |
| Final Single Point Energy | -1274.95920021 | |
| CPCM Dielectric | -0.0356426 | Eh |
| Nuclear Repulsion | 2423.33876084 | Eh |
| Dispersion correction | -0.021555311 | Eh |
Report data
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