GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429462 |
| 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 | 1.367599 |
| O1 | C19 | 1.339861 |
| O2 | C23 | 1.421454 |
| O2 | C17 | 1.331432 |
| O3 | C17 | 1.199422 |
| O4 | C24 | 1.407811 |
| O4 | N7 | 1.363652 |
| O5 | C20 | 1.323275 |
| O5 | C25 | 1.421280 |
| O6 | C21 | 1.323245 |
| O6 | C26 | 1.419568 |
| N7 | C14 | 1.271134 |
| N8 | C19 | 1.313975 |
| N8 | C20 | 1.326522 |
| N9 | C21 | 1.323946 |
| N9 | C19 | 1.312787 |
| C10 | C11 | 1.399176 |
| C10 | C14 | 1.483412 |
| C10 | C13 | 1.391630 |
| C11 | C17 | 1.489321 |
| C11 | C12 | 1.394863 |
| C12 | C15 | 1.383065 |
| C13 | C16 | 1.383061 |
| C13 | H27 | 1.080786 |
| C14 | C18 | 1.500132 |
| C15 | C16 | 1.383805 |
| C15 | H28 | 1.081607 |
| C16 | H29 | 1.081765 |
| C18 | H30 | 1.087728 |
| C18 | H32 | 1.089727 |
| C18 | H31 | 1.091761 |
| C20 | C22 | 1.386752 |
| C21 | C22 | 1.391180 |
| C22 | H33 | 1.079114 |
| C23 | H35 | 1.090436 |
| C23 | H36 | 1.090568 |
| C23 | H34 | 1.086385 |
| C24 | H39 | 1.092773 |
| C24 | H38 | 1.088765 |
| C24 | H37 | 1.092896 |
| C25 | H41 | 1.087058 |
| C25 | H42 | 1.089755 |
| C25 | H40 | 1.090655 |
| C26 | H44 | 1.090266 |
| C26 | H45 | 1.087063 |
| C26 | H43 | 1.090250 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91744901 | Eh |
| Nuclear Repulsion | 2469.26527909 | Eh |
| Electronic Energy | -3744.18272810 | Eh |
| One Electron Energy | -6648.96453283 | Eh |
| Two Electron Energy | 2904.78180473 | Eh |
| Potential Energy | -2544.74566751 | Eh |
| Kinetic Energy | 1269.82821850 | Eh |
| Virial Ratio | 2.00400781 | |
| Dispersion correction | -0.023445052 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.81584 | 11.09429 | -0.72155 |
| y | 9.11642 | -8.83367 | 0.28275 |
| z | -3.65428 | 3.05089 | -0.60339 |
| μ [Debye] | 2.49648 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91744901 | Eh |
| Final Single Point Energy | -1274.94089406 | |
| Nuclear Repulsion | 2469.26527909 | Eh |
| Dispersion correction | -0.023445052 | Eh |
Report data
This HTML file
