GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429376 |
| 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 | C12 | 1.380733 |
| O1 | C19 | 1.346721 |
| O2 | C17 | 1.318998 |
| O2 | C23 | 1.430438 |
| O3 | C17 | 1.205879 |
| O4 | N7 | 1.356510 |
| O4 | C24 | 1.417585 |
| O5 | C20 | 1.324090 |
| O5 | C25 | 1.425190 |
| O6 | C26 | 1.425862 |
| O6 | C21 | 1.323863 |
| N7 | C14 | 1.274844 |
| N8 | C19 | 1.315193 |
| N8 | C20 | 1.326896 |
| N9 | C21 | 1.329114 |
| N9 | C19 | 1.311137 |
| C10 | C13 | 1.392255 |
| C10 | C14 | 1.477143 |
| C10 | C11 | 1.401469 |
| C11 | C12 | 1.383368 |
| C11 | C17 | 1.497338 |
| C12 | C15 | 1.383797 |
| C13 | C16 | 1.387099 |
| C13 | H27 | 1.081351 |
| C14 | C18 | 1.493880 |
| C15 | H28 | 1.081985 |
| C15 | C16 | 1.383088 |
| C16 | H29 | 1.081303 |
| C18 | H32 | 1.092185 |
| C18 | H31 | 1.087187 |
| C18 | H30 | 1.088255 |
| C20 | C22 | 1.388798 |
| C21 | C22 | 1.385768 |
| C22 | H33 | 1.080245 |
| C23 | H36 | 1.090034 |
| C23 | H35 | 1.085714 |
| C23 | H34 | 1.089504 |
| C24 | H37 | 1.091726 |
| C24 | H39 | 1.088209 |
| C24 | H38 | 1.092109 |
| C25 | H40 | 1.086607 |
| C25 | H41 | 1.089616 |
| C25 | H42 | 1.089679 |
| C26 | H43 | 1.086605 |
| C26 | H45 | 1.089723 |
| C26 | H44 | 1.089774 |
Solvation input
| CPCM Dielectric | -0.04321911Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93361916 | Eh |
| Nuclear Repulsion | 2440.49017462 | Eh |
| Electronic Energy | -3715.42379378 | Eh |
| One Electron Energy | -6593.52242011 | Eh |
| Two Electron Energy | 2878.09862633 | Eh |
| Potential Energy | -2544.68672943 | Eh |
| Kinetic Energy | 1269.75311027 | Eh |
| Virial Ratio | 2.00407993 | |
| Dispersion correction | -0.022076325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.20478 | 7.62341 | 0.41863 |
| y | 6.88815 | -7.10248 | -0.21432 |
| z | 6.69435 | -5.00410 | 1.69025 |
| μ [Debye] | 4.45948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93361916 | Eh |
| Final Single Point Energy | -1274.95569548 | |
| CPCM Dielectric | -0.04321911 | Eh |
| Nuclear Repulsion | 2440.49017462 | Eh |
| Dispersion correction | -0.022076325 | Eh |
Report data
This HTML file
