GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429263 |
| 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 | 1.380067 |
| O1 | C19 | 1.346940 |
| O2 | C17 | 1.318691 |
| O2 | C23 | 1.431044 |
| O3 | C17 | 1.206087 |
| O4 | C24 | 1.417483 |
| O4 | N7 | 1.357686 |
| O5 | C20 | 1.323713 |
| O5 | C25 | 1.425749 |
| O6 | C21 | 1.323920 |
| O6 | C26 | 1.425126 |
| N7 | C14 | 1.275249 |
| N8 | C20 | 1.329038 |
| N8 | C19 | 1.310986 |
| N9 | C21 | 1.326774 |
| N9 | C19 | 1.315130 |
| C10 | C14 | 1.477420 |
| C10 | C11 | 1.401478 |
| C10 | C13 | 1.392173 |
| C11 | C12 | 1.383554 |
| C11 | C17 | 1.496570 |
| C12 | C15 | 1.384261 |
| C13 | C16 | 1.387310 |
| C13 | H27 | 1.081349 |
| C14 | C18 | 1.494389 |
| C15 | C16 | 1.382883 |
| C15 | H28 | 1.081805 |
| C16 | H29 | 1.081279 |
| C18 | H31 | 1.087225 |
| C18 | H32 | 1.088214 |
| C18 | H30 | 1.092145 |
| C20 | C22 | 1.385822 |
| C21 | C22 | 1.388802 |
| C22 | H33 | 1.080227 |
| C23 | H34 | 1.089464 |
| C23 | H36 | 1.085393 |
| C23 | H35 | 1.090405 |
| C24 | H38 | 1.088180 |
| C24 | H37 | 1.091761 |
| C24 | H39 | 1.092233 |
| C25 | H40 | 1.086475 |
| C25 | H41 | 1.089521 |
| C25 | H42 | 1.089738 |
| C26 | H45 | 1.086627 |
| C26 | H43 | 1.089690 |
| C26 | H44 | 1.089716 |
Solvation input
| CPCM Dielectric | -0.04305129Eh |
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 | -1274.93365459 | Eh |
| Nuclear Repulsion | 2430.88667079 | Eh |
| Electronic Energy | -3705.82032538 | Eh |
| One Electron Energy | -6574.30035908 | Eh |
| Two Electron Energy | 2868.48003370 | Eh |
| Potential Energy | -2544.68268454 | Eh |
| Kinetic Energy | 1269.74902995 | Eh |
| Virial Ratio | 2.00408319 | |
| Dispersion correction | -0.021799915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.19552 | 8.92185 | -0.27367 |
| y | 6.99543 | -7.25585 | -0.26042 |
| z | -2.72720 | 1.04984 | -1.67736 |
| μ [Debye] | 4.37030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93365459 | Eh |
| Final Single Point Energy | -1274.95545451 | |
| CPCM Dielectric | -0.04305129 | Eh |
| Nuclear Repulsion | 2430.88667079 | Eh |
| Dispersion correction | -0.021799915 | Eh |
Report data
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