GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429274 |
| 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 | 1.346551 |
| O1 | C12 | 1.375871 |
| O2 | C17 | 1.318180 |
| O2 | C23 | 1.430053 |
| O3 | C17 | 1.207712 |
| O4 | N7 | 1.366786 |
| O4 | C24 | 1.415429 |
| O5 | C25 | 1.425326 |
| O5 | C20 | 1.323282 |
| O6 | C21 | 1.323319 |
| O6 | C26 | 1.425395 |
| N7 | C14 | 1.274961 |
| N8 | C19 | 1.313923 |
| N8 | C20 | 1.327591 |
| N9 | C19 | 1.312210 |
| N9 | C21 | 1.329411 |
| C10 | C13 | 1.391760 |
| C10 | C14 | 1.482808 |
| C10 | C11 | 1.400004 |
| C11 | C17 | 1.487737 |
| C11 | C12 | 1.393957 |
| C12 | C15 | 1.382499 |
| C13 | C16 | 1.384972 |
| C13 | H27 | 1.081055 |
| C14 | C18 | 1.496715 |
| C15 | C16 | 1.384733 |
| C15 | H28 | 1.081834 |
| C16 | H29 | 1.081478 |
| C18 | H31 | 1.090697 |
| C18 | H32 | 1.092054 |
| C18 | H30 | 1.087502 |
| C20 | C22 | 1.388862 |
| C21 | C22 | 1.385749 |
| C22 | H33 | 1.080239 |
| C23 | H35 | 1.090104 |
| C23 | H36 | 1.085417 |
| C23 | H34 | 1.089406 |
| C24 | H38 | 1.092209 |
| C24 | H39 | 1.088391 |
| C24 | H37 | 1.092160 |
| C25 | H42 | 1.086559 |
| C25 | H40 | 1.089814 |
| C25 | H41 | 1.089633 |
| C26 | H45 | 1.089764 |
| C26 | H43 | 1.086480 |
| C26 | H44 | 1.089334 |
Solvation input
| CPCM Dielectric | -0.04070347Eh |
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 | -1274.93352185 | Eh |
| Nuclear Repulsion | 2470.61028011 | Eh |
| Electronic Energy | -3745.54380197 | Eh |
| One Electron Energy | -6653.27274350 | Eh |
| Two Electron Energy | 2907.72894153 | Eh |
| Potential Energy | -2544.67327925 | Eh |
| Kinetic Energy | 1269.73975739 | Eh |
| Virial Ratio | 2.00409042 | |
| Dispersion correction | -0.023619096 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.84392 | 8.34637 | -0.49755 |
| y | 11.39668 | -10.56830 | 0.82838 |
| z | 5.76368 | -4.56870 | 1.19498 |
| μ [Debye] | 3.90623 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93352185 | Eh |
| Final Single Point Energy | -1274.95714095 | |
| CPCM Dielectric | -0.04070347 | Eh |
| Nuclear Repulsion | 2470.61028011 | Eh |
| Dispersion correction | -0.023619096 | Eh |
Report data
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