GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429407 |
| 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 | 1.343498 |
| O1 | C12 | 1.374775 |
| O2 | C23 | 1.429117 |
| O2 | C17 | 1.318269 |
| O3 | C17 | 1.205230 |
| O4 | C24 | 1.413930 |
| O4 | N7 | 1.362213 |
| O5 | C25 | 1.423978 |
| O5 | C20 | 1.321930 |
| O6 | C21 | 1.321928 |
| O6 | C26 | 1.424382 |
| N7 | C14 | 1.272838 |
| N8 | C19 | 1.313934 |
| N8 | C20 | 1.326455 |
| N9 | C19 | 1.311653 |
| N9 | C21 | 1.327868 |
| C10 | C14 | 1.482220 |
| C10 | C11 | 1.399988 |
| C10 | C13 | 1.390891 |
| C11 | C12 | 1.390415 |
| C11 | C17 | 1.490339 |
| C12 | C15 | 1.383041 |
| C13 | C16 | 1.386360 |
| C13 | H27 | 1.081532 |
| C14 | C18 | 1.497888 |
| C15 | C16 | 1.384148 |
| C15 | H28 | 1.082139 |
| C16 | H29 | 1.081770 |
| C18 | H32 | 1.092300 |
| C18 | H31 | 1.087902 |
| C18 | H30 | 1.090525 |
| C20 | C22 | 1.389478 |
| C21 | C22 | 1.387046 |
| C22 | H33 | 1.080444 |
| C23 | H36 | 1.089955 |
| C23 | H34 | 1.086263 |
| C23 | H35 | 1.089921 |
| C24 | H39 | 1.088920 |
| C24 | H38 | 1.092814 |
| C24 | H37 | 1.092827 |
| C25 | H40 | 1.090289 |
| C25 | H42 | 1.090424 |
| C25 | H41 | 1.087229 |
| C26 | H45 | 1.087166 |
| C26 | H44 | 1.090375 |
| C26 | H43 | 1.090543 |
Solvation input
| CPCM Dielectric | -0.03365366Eh |
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 | -1274.93736630 | Eh |
| Nuclear Repulsion | 2424.43251980 | Eh |
| Electronic Energy | -3699.36988610 | Eh |
| One Electron Energy | -6560.42438988 | Eh |
| Two Electron Energy | 2861.05450377 | Eh |
| Potential Energy | -2544.71012051 | Eh |
| Kinetic Energy | 1269.77275421 | Eh |
| Virial Ratio | 2.00406735 | |
| Dispersion correction | -0.022152878 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.74325 | 7.91816 | 1.17491 |
| y | 7.70170 | -7.42953 | 0.27217 |
| z | 4.92623 | -3.90741 | 1.01882 |
| μ [Debye] | 4.01289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9373663 | Eh |
| Final Single Point Energy | -1274.95951918 | |
| CPCM Dielectric | -0.03365366 | Eh |
| Nuclear Repulsion | 2424.4325198 | Eh |
| Dispersion correction | -0.022152878 | Eh |
Report data
This HTML file
