GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429424 |
| 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 | 1.345757 |
| O1 | C12 | 1.377992 |
| O2 | C23 | 1.426870 |
| O2 | C17 | 1.319275 |
| O3 | C17 | 1.203417 |
| O4 | N7 | 1.353788 |
| O4 | C24 | 1.416641 |
| O5 | C20 | 1.321959 |
| O5 | C25 | 1.424399 |
| O6 | C21 | 1.321734 |
| O6 | C26 | 1.423936 |
| N7 | C14 | 1.273255 |
| N8 | C20 | 1.327037 |
| N8 | C19 | 1.311061 |
| N9 | C19 | 1.313742 |
| N9 | C21 | 1.326642 |
| C10 | C14 | 1.477922 |
| C10 | C11 | 1.400343 |
| C10 | C13 | 1.392826 |
| C11 | C12 | 1.385211 |
| C11 | C17 | 1.498583 |
| C12 | C15 | 1.382736 |
| C13 | C16 | 1.386679 |
| C13 | H27 | 1.081500 |
| C14 | C18 | 1.493831 |
| C15 | C16 | 1.383857 |
| C15 | H28 | 1.082248 |
| C16 | H29 | 1.081723 |
| C18 | H30 | 1.092394 |
| C18 | H31 | 1.089168 |
| C18 | H32 | 1.087098 |
| C20 | C22 | 1.387146 |
| C21 | C22 | 1.389431 |
| C22 | H33 | 1.080417 |
| C23 | H34 | 1.089718 |
| C23 | H35 | 1.086072 |
| C23 | H36 | 1.090108 |
| C24 | H37 | 1.092323 |
| C24 | H39 | 1.088748 |
| C24 | H38 | 1.092825 |
| C25 | H41 | 1.087136 |
| C25 | H40 | 1.090498 |
| C25 | H42 | 1.090295 |
| C26 | H43 | 1.090319 |
| C26 | H44 | 1.090375 |
| C26 | H45 | 1.087219 |
Solvation input
| CPCM Dielectric | -0.03515873Eh |
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 | -1274.93655680 | Eh |
| Nuclear Repulsion | 2476.04062597 | Eh |
| Electronic Energy | -3750.97718277 | Eh |
| One Electron Energy | -6664.28812198 | Eh |
| Two Electron Energy | 2913.31093921 | Eh |
| Potential Energy | -2544.73278855 | Eh |
| Kinetic Energy | 1269.79623175 | Eh |
| Virial Ratio | 2.00404815 | |
| Dispersion correction | -0.023258404 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.19166 | 7.82477 | -0.36690 |
| y | 7.61303 | -7.86696 | -0.25393 |
| z | 4.82789 | -3.28854 | 1.53935 |
| μ [Debye] | 4.07378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9365568 | Eh |
| Final Single Point Energy | -1274.95981521 | |
| CPCM Dielectric | -0.03515873 | Eh |
| Nuclear Repulsion | 2476.04062597 | Eh |
| Dispersion correction | -0.023258404 | Eh |
Report data
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