GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF63_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429366 |
| 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 | 1.346596 |
| O1 | C12 | 1.378465 |
| O2 | C23 | 1.432376 |
| O2 | C17 | 1.316887 |
| O3 | C17 | 1.207653 |
| O4 | C24 | 1.416016 |
| O4 | N7 | 1.364352 |
| O5 | C25 | 1.425139 |
| O5 | C20 | 1.323903 |
| O6 | C21 | 1.323989 |
| O6 | C26 | 1.426145 |
| N7 | C14 | 1.275177 |
| N8 | C19 | 1.314717 |
| N8 | C20 | 1.327327 |
| N9 | C19 | 1.311504 |
| N9 | C21 | 1.328648 |
| C10 | C14 | 1.481435 |
| C10 | C11 | 1.400312 |
| C10 | C13 | 1.390556 |
| C11 | C12 | 1.389004 |
| C11 | C17 | 1.490118 |
| C12 | C15 | 1.383131 |
| C13 | C16 | 1.386846 |
| C13 | H27 | 1.081113 |
| C14 | C18 | 1.497060 |
| C15 | C16 | 1.383876 |
| C15 | H28 | 1.081894 |
| C16 | H29 | 1.081342 |
| C18 | H32 | 1.091900 |
| C18 | H31 | 1.087593 |
| C18 | H30 | 1.090454 |
| C20 | C22 | 1.388764 |
| C21 | C22 | 1.385911 |
| C22 | H33 | 1.080221 |
| C23 | H36 | 1.089211 |
| C23 | H34 | 1.085639 |
| C23 | H35 | 1.089241 |
| C24 | H39 | 1.088246 |
| C24 | H38 | 1.092362 |
| C24 | H37 | 1.092124 |
| C25 | H40 | 1.089538 |
| C25 | H42 | 1.089657 |
| C25 | H41 | 1.086633 |
| C26 | H44 | 1.089716 |
| C26 | H43 | 1.089736 |
| C26 | H45 | 1.086603 |
Solvation input
| CPCM Dielectric | -0.04078430Eh |
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 | -1274.93391081 | Eh |
| Nuclear Repulsion | 2414.94030704 | Eh |
| Electronic Energy | -3689.87421784 | Eh |
| One Electron Energy | -6541.68476786 | Eh |
| Two Electron Energy | 2851.81055002 | Eh |
| Potential Energy | -2544.66910882 | Eh |
| Kinetic Energy | 1269.73519802 | Eh |
| Virial Ratio | 2.00409433 | |
| Dispersion correction | -0.021829797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.82827 | 8.13195 | 1.30367 |
| y | 7.80449 | -7.48587 | 0.31862 |
| z | 5.21146 | -4.04806 | 1.16341 |
| μ [Debye] | 4.51454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93391081 | Eh |
| Final Single Point Energy | -1274.9557406 | |
| CPCM Dielectric | -0.0407843 | Eh |
| Nuclear Repulsion | 2414.94030704 | Eh |
| Dispersion correction | -0.021829797 | Eh |
Report data
This HTML file
