GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429391 |
| 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 | 1.377686 |
| O1 | C19 | 1.346592 |
| O2 | C23 | 1.428840 |
| O2 | C17 | 1.318251 |
| O3 | C17 | 1.207757 |
| O4 | C24 | 1.416556 |
| O4 | N7 | 1.360508 |
| O5 | C20 | 1.323387 |
| O5 | C25 | 1.426201 |
| O6 | C21 | 1.323519 |
| O6 | C26 | 1.425538 |
| N7 | C14 | 1.275252 |
| N8 | C20 | 1.329625 |
| N8 | C19 | 1.311634 |
| N9 | C21 | 1.327236 |
| N9 | C19 | 1.314361 |
| C10 | C13 | 1.392479 |
| C10 | C14 | 1.477084 |
| C10 | C11 | 1.399507 |
| C11 | C17 | 1.492587 |
| C11 | C12 | 1.393043 |
| C12 | C15 | 1.382383 |
| C13 | H27 | 1.081875 |
| C13 | C16 | 1.384046 |
| C14 | C18 | 1.494024 |
| C15 | C16 | 1.385577 |
| C15 | H28 | 1.081861 |
| C16 | H29 | 1.081312 |
| C18 | H31 | 1.086795 |
| C18 | H32 | 1.091815 |
| C18 | H30 | 1.089970 |
| C20 | C22 | 1.385974 |
| C21 | C22 | 1.388997 |
| C22 | H33 | 1.080071 |
| C23 | H35 | 1.090044 |
| C23 | H36 | 1.085765 |
| C23 | H34 | 1.090575 |
| C24 | H39 | 1.092519 |
| C24 | H38 | 1.088034 |
| C24 | H37 | 1.091733 |
| C25 | H41 | 1.089487 |
| C25 | H40 | 1.086453 |
| C25 | H42 | 1.089187 |
| C26 | H45 | 1.089506 |
| C26 | H43 | 1.089705 |
| C26 | H44 | 1.086511 |
Solvation input
| CPCM Dielectric | -0.04454677Eh |
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 | -1274.93305984 | Eh |
| Nuclear Repulsion | 2488.24990749 | Eh |
| Electronic Energy | -3763.18296733 | Eh |
| One Electron Energy | -6689.10427210 | Eh |
| Two Electron Energy | 2925.92130477 | Eh |
| Potential Energy | -2544.68265924 | Eh |
| Kinetic Energy | 1269.74959940 | Eh |
| Virial Ratio | 2.00408227 | |
| Dispersion correction | -0.023879688 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.04252 | 9.01055 | -1.03197 |
| y | 9.05007 | -8.99017 | 0.05991 |
| z | 4.71165 | -2.70240 | 2.00925 |
| μ [Debye] | 5.74337 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93305984 | Eh |
| Final Single Point Energy | -1274.95693953 | |
| CPCM Dielectric | -0.04454677 | Eh |
| Nuclear Repulsion | 2488.24990749 | Eh |
| Dispersion correction | -0.023879688 | Eh |
Report data
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