GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429368 |
| 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 | 1.346967 |
| O1 | C12 | 1.378348 |
| O2 | C23 | 1.431568 |
| O2 | C17 | 1.315731 |
| O3 | C17 | 1.208418 |
| O4 | C24 | 1.415373 |
| O4 | N7 | 1.365598 |
| O5 | C20 | 1.324349 |
| O5 | C25 | 1.426092 |
| O6 | C26 | 1.425026 |
| O6 | C21 | 1.323955 |
| N7 | C14 | 1.275027 |
| N8 | C20 | 1.327754 |
| N8 | C19 | 1.311862 |
| N9 | C19 | 1.314432 |
| N9 | C21 | 1.327255 |
| C10 | C14 | 1.482039 |
| C10 | C13 | 1.389887 |
| C10 | C11 | 1.401600 |
| C11 | C12 | 1.390964 |
| C11 | C17 | 1.489643 |
| C12 | C15 | 1.382948 |
| C13 | H27 | 1.081087 |
| C13 | C16 | 1.386807 |
| C14 | C18 | 1.497300 |
| C15 | H28 | 1.081948 |
| C15 | C16 | 1.383280 |
| C16 | H29 | 1.081407 |
| C18 | H32 | 1.087588 |
| C18 | H31 | 1.090052 |
| C18 | H30 | 1.092128 |
| C20 | C22 | 1.386208 |
| C21 | C22 | 1.388813 |
| C22 | H33 | 1.080141 |
| C23 | H36 | 1.089110 |
| C23 | H35 | 1.085512 |
| C23 | H34 | 1.089216 |
| C24 | H39 | 1.092005 |
| C24 | H38 | 1.088321 |
| C24 | H37 | 1.092063 |
| C25 | H42 | 1.086623 |
| C25 | H41 | 1.089665 |
| C25 | H40 | 1.089643 |
| C26 | H44 | 1.089576 |
| C26 | H43 | 1.086674 |
| C26 | H45 | 1.089670 |
Solvation input
| CPCM Dielectric | -0.04082240Eh |
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 | -1274.93323413 | Eh |
| Nuclear Repulsion | 2428.32956820 | Eh |
| Electronic Energy | -3703.26280233 | Eh |
| One Electron Energy | -6568.42240454 | Eh |
| Two Electron Energy | 2865.15960221 | Eh |
| Potential Energy | -2544.67355809 | Eh |
| Kinetic Energy | 1269.74032396 | Eh |
| Virial Ratio | 2.00408974 | |
| Dispersion correction | -0.022169129 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.92709 | 8.72067 | 0.79358 |
| y | 6.23328 | -6.68358 | -0.45030 |
| z | 5.62798 | -4.20476 | 1.42321 |
| μ [Debye] | 4.29713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93323413 | Eh |
| Final Single Point Energy | -1274.95540326 | |
| CPCM Dielectric | -0.0408224 | Eh |
| Nuclear Repulsion | 2428.3295682 | Eh |
| Dispersion correction | -0.022169129 | Eh |
Report data
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