GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF66_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429325 |
| 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 | 1.369578 |
| O1 | C19 | 1.339615 |
| O2 | C17 | 1.327000 |
| O2 | C23 | 1.421415 |
| O3 | C17 | 1.201772 |
| O4 | C24 | 1.407106 |
| O4 | N7 | 1.362430 |
| O5 | C25 | 1.418022 |
| O5 | C20 | 1.323715 |
| O6 | C21 | 1.319186 |
| O6 | C26 | 1.423442 |
| N7 | C14 | 1.271187 |
| N8 | C19 | 1.314466 |
| N8 | C20 | 1.325121 |
| N9 | C19 | 1.313296 |
| N9 | C21 | 1.327072 |
| C10 | C14 | 1.483708 |
| C10 | C11 | 1.400450 |
| C10 | C13 | 1.390646 |
| C11 | C12 | 1.396221 |
| C11 | C17 | 1.488762 |
| C12 | C15 | 1.383454 |
| C13 | C16 | 1.383255 |
| C13 | H27 | 1.080649 |
| C14 | C18 | 1.500192 |
| C15 | C16 | 1.383191 |
| C15 | H28 | 1.081588 |
| C16 | H29 | 1.081703 |
| C18 | H32 | 1.089150 |
| C18 | H30 | 1.091530 |
| C18 | H31 | 1.087773 |
| C20 | C22 | 1.389788 |
| C21 | C22 | 1.388072 |
| C22 | H33 | 1.079067 |
| C23 | H35 | 1.090538 |
| C23 | H34 | 1.085947 |
| C23 | H36 | 1.090083 |
| C24 | H39 | 1.092757 |
| C24 | H37 | 1.088811 |
| C24 | H38 | 1.093091 |
| C25 | H42 | 1.086990 |
| C25 | H40 | 1.090440 |
| C25 | H41 | 1.090257 |
| C26 | H43 | 1.090196 |
| C26 | H44 | 1.086823 |
| C26 | H45 | 1.089593 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91850490 | Eh |
| Nuclear Repulsion | 2472.43275990 | Eh |
| Electronic Energy | -3747.35126481 | Eh |
| One Electron Energy | -6655.38574942 | Eh |
| Two Electron Energy | 2908.03448462 | Eh |
| Potential Energy | -2544.75557256 | Eh |
| Kinetic Energy | 1269.83706766 | Eh |
| Virial Ratio | 2.00400165 | |
| Dispersion correction | -0.023508256 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.11174 | 8.06074 | -0.05100 |
| y | 7.21264 | -7.38033 | -0.16769 |
| z | 3.29114 | -3.55999 | -0.26884 |
| μ [Debye] | 0.81574 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9185049 | Eh |
| Final Single Point Energy | -1274.94201316 | |
| Nuclear Repulsion | 2472.4327599 | Eh |
| Dispersion correction | -0.023508256 | Eh |
Report data
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