GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429348 |
| 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 | 1.339313 |
| O1 | C12 | 1.368045 |
| O2 | C23 | 1.418617 |
| O2 | C17 | 1.331887 |
| O3 | C17 | 1.197574 |
| O4 | N7 | 1.357852 |
| O4 | C24 | 1.409228 |
| O5 | C25 | 1.420216 |
| O5 | C20 | 1.323424 |
| O6 | C21 | 1.323096 |
| O6 | C26 | 1.419052 |
| N7 | C14 | 1.271391 |
| N8 | C19 | 1.314205 |
| N8 | C20 | 1.326414 |
| N9 | C21 | 1.323534 |
| N9 | C19 | 1.313485 |
| C10 | C13 | 1.392194 |
| C10 | C11 | 1.397951 |
| C10 | C14 | 1.477495 |
| C11 | C17 | 1.493784 |
| C11 | C12 | 1.393664 |
| C12 | C15 | 1.383302 |
| C13 | C16 | 1.382573 |
| C13 | H27 | 1.082163 |
| C14 | C18 | 1.498867 |
| C15 | C16 | 1.383857 |
| C15 | H28 | 1.081553 |
| C16 | H29 | 1.081568 |
| C18 | H31 | 1.086829 |
| C18 | H30 | 1.091134 |
| C18 | H32 | 1.090331 |
| C20 | C22 | 1.386215 |
| C21 | C22 | 1.391224 |
| C22 | H33 | 1.079127 |
| C23 | H36 | 1.090591 |
| C23 | H34 | 1.091016 |
| C23 | H35 | 1.086801 |
| C24 | H39 | 1.092899 |
| C24 | H37 | 1.088447 |
| C24 | H38 | 1.091961 |
| C25 | H40 | 1.087237 |
| C25 | H42 | 1.090681 |
| C25 | H41 | 1.089481 |
| C26 | H45 | 1.087024 |
| C26 | H43 | 1.090105 |
| C26 | H44 | 1.090188 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91648195 | Eh |
| Nuclear Repulsion | 2486.94713310 | Eh |
| Electronic Energy | -3761.86361504 | Eh |
| One Electron Energy | -6684.56201078 | Eh |
| Two Electron Energy | 2922.69839573 | Eh |
| Potential Energy | -2544.76206311 | Eh |
| Kinetic Energy | 1269.84558116 | Eh |
| Virial Ratio | 2.00399332 | |
| Dispersion correction | -0.023699704 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.92930 | 10.11275 | -0.81655 |
| y | 8.05316 | -8.11810 | -0.06494 |
| z | -5.11390 | 4.11505 | -0.99885 |
| μ [Debye] | 3.28342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91648195 | Eh |
| Final Single Point Energy | -1274.94018165 | |
| Nuclear Repulsion | 2486.9471331 | Eh |
| Dispersion correction | -0.023699704 | Eh |
Report data
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