GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429408 |
| 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 | 1.343850 |
| O1 | C12 | 1.374751 |
| O2 | C23 | 1.429211 |
| O2 | C17 | 1.317789 |
| O3 | C17 | 1.205865 |
| O4 | C24 | 1.413966 |
| O4 | N7 | 1.363170 |
| O5 | C20 | 1.322196 |
| O5 | C25 | 1.424462 |
| O6 | C26 | 1.423808 |
| O6 | C21 | 1.322035 |
| N7 | C14 | 1.272604 |
| N8 | C20 | 1.326837 |
| N8 | C19 | 1.311901 |
| N9 | C19 | 1.313792 |
| N9 | C21 | 1.326594 |
| C10 | C14 | 1.482870 |
| C10 | C13 | 1.390388 |
| C10 | C11 | 1.401455 |
| C11 | C12 | 1.391490 |
| C11 | C17 | 1.489965 |
| C12 | C15 | 1.382997 |
| C13 | H27 | 1.081471 |
| C13 | C16 | 1.386368 |
| C14 | C18 | 1.498334 |
| C15 | H28 | 1.082243 |
| C15 | C16 | 1.383381 |
| C16 | H29 | 1.081833 |
| C18 | H32 | 1.087975 |
| C18 | H31 | 1.090198 |
| C18 | H30 | 1.092378 |
| C20 | C22 | 1.387113 |
| C21 | C22 | 1.389639 |
| C22 | H33 | 1.080409 |
| C23 | H36 | 1.089862 |
| C23 | H35 | 1.086193 |
| C23 | H34 | 1.089858 |
| C24 | H38 | 1.088909 |
| C24 | H39 | 1.092761 |
| C24 | H37 | 1.092957 |
| C25 | H42 | 1.087252 |
| C25 | H41 | 1.090479 |
| C25 | H40 | 1.090429 |
| C26 | H44 | 1.090328 |
| C26 | H43 | 1.087290 |
| C26 | H45 | 1.090371 |
Solvation input
| CPCM Dielectric | -0.03364031Eh |
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 | -1274.93679355 | Eh |
| Nuclear Repulsion | 2432.12742511 | Eh |
| Electronic Energy | -3707.06421866 | Eh |
| One Electron Energy | -6575.79572270 | Eh |
| Two Electron Energy | 2868.73150404 | Eh |
| Potential Energy | -2544.70973546 | Eh |
| Kinetic Energy | 1269.77294191 | Eh |
| Virial Ratio | 2.00406675 | |
| Dispersion correction | -0.022273447 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.96766 | 8.67794 | 0.71028 |
| y | 6.14604 | -6.54357 | -0.39753 |
| z | 5.54084 | -4.24844 | 1.29239 |
| μ [Debye] | 3.88222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93679355 | Eh |
| Final Single Point Energy | -1274.959067 | |
| CPCM Dielectric | -0.03364031 | Eh |
| Nuclear Repulsion | 2432.12742511 | Eh |
| Dispersion correction | -0.022273447 | Eh |
Report data
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