GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF80_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429439 |
| 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 | C12 | 1.369065 |
| O1 | C19 | 1.342565 |
| O2 | C17 | 1.329424 |
| O2 | C23 | 1.421133 |
| O3 | C17 | 1.199647 |
| O4 | C24 | 1.407899 |
| O4 | N7 | 1.362004 |
| O5 | C20 | 1.324285 |
| O5 | C25 | 1.418086 |
| O6 | C21 | 1.324727 |
| O6 | C26 | 1.417413 |
| N7 | C14 | 1.271775 |
| N8 | C20 | 1.323391 |
| N8 | C19 | 1.312849 |
| N9 | C19 | 1.313007 |
| N9 | C21 | 1.325676 |
| C10 | C14 | 1.481992 |
| C10 | C11 | 1.400108 |
| C10 | C13 | 1.390664 |
| C11 | C17 | 1.490263 |
| C11 | C12 | 1.390356 |
| C12 | C15 | 1.383008 |
| C13 | C16 | 1.384874 |
| C13 | H27 | 1.080800 |
| C14 | C18 | 1.500540 |
| C15 | H28 | 1.081433 |
| C15 | C16 | 1.383116 |
| C16 | H29 | 1.081685 |
| C18 | H31 | 1.087620 |
| C18 | H32 | 1.091406 |
| C18 | H30 | 1.090096 |
| C20 | C22 | 1.389936 |
| C21 | C22 | 1.386458 |
| C22 | H33 | 1.079029 |
| C23 | H34 | 1.090695 |
| C23 | H36 | 1.090011 |
| C23 | H35 | 1.086248 |
| C24 | H38 | 1.092790 |
| C24 | H37 | 1.092592 |
| C24 | H39 | 1.088722 |
| C25 | H41 | 1.090269 |
| C25 | H40 | 1.090177 |
| C25 | H42 | 1.087165 |
| C26 | H44 | 1.090587 |
| C26 | H45 | 1.087108 |
| C26 | H43 | 1.090373 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91804055 | Eh |
| Nuclear Repulsion | 2412.87706373 | Eh |
| Electronic Energy | -3687.79510428 | Eh |
| One Electron Energy | -6536.49312052 | Eh |
| Two Electron Energy | 2848.69801625 | Eh |
| Potential Energy | -2544.75438410 | Eh |
| Kinetic Energy | 1269.83634355 | Eh |
| Virial Ratio | 2.00400185 | |
| Dispersion correction | -0.021463880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.00594 | 11.24813 | -0.75781 |
| y | 7.50264 | -7.35371 | 0.14893 |
| z | 4.85135 | -4.39835 | 0.45300 |
| μ [Debye] | 2.27582 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91804055 | Eh |
| Final Single Point Energy | -1274.93950443 | |
| Nuclear Repulsion | 2412.87706373 | Eh |
| Dispersion correction | -0.021463880 | Eh |
Report data
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