GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429375 |
| 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 | 1.380518 |
| O1 | C19 | 1.347150 |
| O2 | C17 | 1.318361 |
| O2 | C23 | 1.431122 |
| O3 | C17 | 1.206236 |
| O4 | C24 | 1.417580 |
| O4 | N7 | 1.357635 |
| O5 | C20 | 1.323821 |
| O5 | C25 | 1.427051 |
| O6 | C21 | 1.323964 |
| O6 | C26 | 1.425243 |
| N7 | C14 | 1.275477 |
| N8 | C19 | 1.311095 |
| N8 | C20 | 1.328877 |
| N9 | C19 | 1.315072 |
| N9 | C21 | 1.327059 |
| C10 | C14 | 1.477076 |
| C10 | C11 | 1.401394 |
| C10 | C13 | 1.392080 |
| C11 | C12 | 1.383985 |
| C11 | C17 | 1.496931 |
| C12 | C15 | 1.383869 |
| C13 | C16 | 1.387109 |
| C13 | H27 | 1.081396 |
| C14 | C18 | 1.494073 |
| C15 | C16 | 1.383103 |
| C15 | H28 | 1.081788 |
| C16 | H29 | 1.081263 |
| C18 | H30 | 1.087518 |
| C18 | H31 | 1.087978 |
| C18 | H32 | 1.092301 |
| C20 | C22 | 1.385962 |
| C21 | C22 | 1.388845 |
| C22 | H33 | 1.080217 |
| C23 | H35 | 1.089409 |
| C23 | H34 | 1.085810 |
| C23 | H36 | 1.090414 |
| C24 | H39 | 1.091715 |
| C24 | H37 | 1.088237 |
| C24 | H38 | 1.092131 |
| C25 | H41 | 1.089450 |
| C25 | H40 | 1.086570 |
| C25 | H42 | 1.089692 |
| C26 | H45 | 1.086640 |
| C26 | H43 | 1.089816 |
| C26 | H44 | 1.089629 |
Solvation input
| CPCM Dielectric | -0.04304358Eh |
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 | -1274.93388064 | Eh |
| Nuclear Repulsion | 2434.47831922 | Eh |
| Electronic Energy | -3709.41219986 | Eh |
| One Electron Energy | -6581.48992382 | Eh |
| Two Electron Energy | 2872.07772396 | Eh |
| Potential Energy | -2544.67695637 | Eh |
| Kinetic Energy | 1269.74307573 | Eh |
| Virial Ratio | 2.00408807 | |
| Dispersion correction | -0.021878613 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.15071 | 8.88520 | -0.26551 |
| y | 7.14034 | -7.36421 | -0.22387 |
| z | -2.89213 | 1.20539 | -1.68673 |
| μ [Debye] | 4.37727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93388064 | Eh |
| Final Single Point Energy | -1274.95575925 | |
| CPCM Dielectric | -0.04304358 | Eh |
| Nuclear Repulsion | 2434.47831922 | Eh |
| Dispersion correction | -0.021878613 | Eh |
Report data
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