GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF58_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429331 |
| 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 | 1.340768 |
| O1 | C12 | 1.373463 |
| O2 | C23 | 1.421385 |
| O2 | C17 | 1.328859 |
| O3 | C17 | 1.198719 |
| O4 | C24 | 1.407889 |
| O4 | N7 | 1.359517 |
| O5 | C20 | 1.323294 |
| O5 | C25 | 1.418857 |
| O6 | C21 | 1.324118 |
| O6 | C26 | 1.418028 |
| N7 | C14 | 1.272134 |
| N8 | C20 | 1.324862 |
| N8 | C19 | 1.312835 |
| N9 | C19 | 1.314678 |
| N9 | C21 | 1.324186 |
| C10 | C11 | 1.399283 |
| C10 | C13 | 1.391051 |
| C10 | C14 | 1.481242 |
| C11 | C12 | 1.390020 |
| C11 | C17 | 1.492053 |
| C12 | C15 | 1.382001 |
| C13 | C16 | 1.384612 |
| C13 | H27 | 1.080737 |
| C14 | C18 | 1.500044 |
| C15 | H28 | 1.081462 |
| C15 | C16 | 1.383392 |
| C16 | H29 | 1.081769 |
| C18 | H31 | 1.089607 |
| C18 | H30 | 1.087731 |
| C18 | H32 | 1.090918 |
| C20 | C22 | 1.387377 |
| C21 | C22 | 1.389861 |
| C22 | H33 | 1.079013 |
| C23 | H35 | 1.089850 |
| C23 | H34 | 1.086366 |
| C23 | H36 | 1.090253 |
| C24 | H39 | 1.092358 |
| C24 | H37 | 1.088635 |
| C24 | H38 | 1.093010 |
| C25 | H42 | 1.086841 |
| C25 | H40 | 1.090158 |
| C25 | H41 | 1.090358 |
| C26 | H44 | 1.086956 |
| C26 | H45 | 1.090482 |
| C26 | H43 | 1.090106 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91767816 | Eh |
| Nuclear Repulsion | 2432.31301835 | Eh |
| Electronic Energy | -3707.23069651 | Eh |
| One Electron Energy | -6574.94194578 | Eh |
| Two Electron Energy | 2867.71124927 | Eh |
| Potential Energy | -2544.76654743 | Eh |
| Kinetic Energy | 1269.84886927 | Eh |
| Virial Ratio | 2.00399166 | |
| Dispersion correction | -0.022373847 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.74965 | 8.99439 | 0.24474 |
| y | 6.80621 | -6.77892 | 0.02729 |
| z | -3.18432 | 2.29168 | -0.89264 |
| μ [Debye] | 2.35367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91767816 | Eh |
| Final Single Point Energy | -1274.940052 | |
| Nuclear Repulsion | 2432.31301835 | Eh |
| Dispersion correction | -0.022373847 | Eh |
Report data
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