GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429433 |
| 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 | 1.338818 |
| O1 | C12 | 1.368950 |
| O2 | C23 | 1.421947 |
| O2 | C17 | 1.326769 |
| O3 | C17 | 1.201582 |
| O4 | C24 | 1.406854 |
| O4 | N7 | 1.362175 |
| O5 | C20 | 1.323998 |
| O5 | C25 | 1.418335 |
| O6 | C21 | 1.319342 |
| O6 | C26 | 1.423641 |
| N7 | C14 | 1.271281 |
| N8 | C20 | 1.324942 |
| N8 | C19 | 1.314588 |
| N9 | C19 | 1.313058 |
| N9 | C21 | 1.327300 |
| C10 | C13 | 1.390376 |
| C10 | C11 | 1.401050 |
| C10 | C14 | 1.483897 |
| C11 | C17 | 1.488758 |
| C11 | C12 | 1.396283 |
| C12 | C15 | 1.383899 |
| C13 | C16 | 1.383476 |
| C13 | H27 | 1.080686 |
| C14 | C18 | 1.500121 |
| C15 | C16 | 1.382851 |
| C15 | H28 | 1.081649 |
| C16 | H29 | 1.081745 |
| C18 | H32 | 1.089002 |
| C18 | H31 | 1.091490 |
| C18 | H30 | 1.087832 |
| C20 | C22 | 1.390134 |
| C21 | C22 | 1.388284 |
| C22 | H33 | 1.079089 |
| C23 | H34 | 1.090678 |
| C23 | H36 | 1.090224 |
| C23 | H35 | 1.086117 |
| C24 | H39 | 1.092615 |
| C24 | H38 | 1.088770 |
| C24 | H37 | 1.093005 |
| C25 | H41 | 1.090219 |
| C25 | H40 | 1.087015 |
| C25 | H42 | 1.090409 |
| C26 | H43 | 1.089324 |
| C26 | H44 | 1.086835 |
| C26 | H45 | 1.090082 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91851941 | Eh |
| Nuclear Repulsion | 2471.07967483 | Eh |
| Electronic Energy | -3745.99819424 | Eh |
| One Electron Energy | -6652.66296356 | Eh |
| Two Electron Energy | 2906.66476932 | Eh |
| Potential Energy | -2544.75180675 | Eh |
| Kinetic Energy | 1269.83328734 | Eh |
| Virial Ratio | 2.00400465 | |
| Dispersion correction | -0.023521589 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.72822 | 7.81598 | 0.08776 |
| y | 7.86714 | -8.07200 | -0.20486 |
| z | 2.95569 | -2.71331 | 0.24238 |
| μ [Debye] | 0.83694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91851941 | Eh |
| Final Single Point Energy | -1274.942041 | |
| Nuclear Repulsion | 2471.07967483 | Eh |
| Dispersion correction | -0.023521589 | Eh |
Report data
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