GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429272 |
| 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 | 1.347642 |
| O1 | C12 | 1.381014 |
| O2 | C23 | 1.429980 |
| O2 | C17 | 1.318710 |
| O3 | C17 | 1.205847 |
| O4 | C24 | 1.418089 |
| O4 | N7 | 1.356923 |
| O5 | C25 | 1.425680 |
| O5 | C20 | 1.324170 |
| O6 | C21 | 1.323721 |
| O6 | C26 | 1.425263 |
| N7 | C14 | 1.274986 |
| N8 | C19 | 1.311356 |
| N8 | C20 | 1.328527 |
| N9 | C19 | 1.314554 |
| N9 | C21 | 1.326754 |
| C10 | C14 | 1.476996 |
| C10 | C11 | 1.399853 |
| C10 | C13 | 1.392255 |
| C11 | C12 | 1.384953 |
| C11 | C17 | 1.496680 |
| C12 | C15 | 1.382690 |
| C13 | C16 | 1.386990 |
| C13 | H27 | 1.081616 |
| C14 | C18 | 1.493262 |
| C15 | C16 | 1.384294 |
| C15 | H28 | 1.082002 |
| C16 | H29 | 1.081321 |
| C18 | H32 | 1.088119 |
| C18 | H30 | 1.092167 |
| C18 | H31 | 1.087709 |
| C20 | C22 | 1.386214 |
| C21 | C22 | 1.388723 |
| C22 | H33 | 1.080194 |
| C23 | H35 | 1.089845 |
| C23 | H34 | 1.086274 |
| C23 | H36 | 1.090666 |
| C24 | H39 | 1.091676 |
| C24 | H37 | 1.088096 |
| C24 | H38 | 1.092378 |
| C25 | H40 | 1.086609 |
| C25 | H41 | 1.089786 |
| C25 | H42 | 1.089655 |
| C26 | H45 | 1.086662 |
| C26 | H43 | 1.089724 |
| C26 | H44 | 1.089579 |
Solvation input
| CPCM Dielectric | -0.04258619Eh |
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 | -1274.93308223 | Eh |
| Nuclear Repulsion | 2462.46624700 | Eh |
| Electronic Energy | -3737.39932924 | Eh |
| One Electron Energy | -6637.46422687 | Eh |
| Two Electron Energy | 2900.06489763 | Eh |
| Potential Energy | -2544.69213901 | Eh |
| Kinetic Energy | 1269.75905677 | Eh |
| Virial Ratio | 2.00407481 | |
| Dispersion correction | -0.022814608 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.18653 | 7.88740 | -0.29913 |
| y | 7.87953 | -8.07721 | -0.19768 |
| z | -3.12825 | 1.54155 | -1.58669 |
| μ [Debye] | 4.13474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93308223 | Eh |
| Final Single Point Energy | -1274.95589684 | |
| CPCM Dielectric | -0.04258619 | Eh |
| Nuclear Repulsion | 2462.466247 | Eh |
| Dispersion correction | -0.022814608 | Eh |
Report data
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