GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF82_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429437 |
| 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 | 1.369484 |
| O1 | C19 | 1.342270 |
| O2 | C17 | 1.329394 |
| O2 | C23 | 1.421505 |
| O3 | C17 | 1.199586 |
| O4 | C24 | 1.408054 |
| O4 | N7 | 1.361425 |
| O5 | C25 | 1.418013 |
| O5 | C20 | 1.324135 |
| O6 | C26 | 1.418079 |
| O6 | C21 | 1.324394 |
| N7 | C14 | 1.272042 |
| N8 | C19 | 1.313169 |
| N8 | C20 | 1.323764 |
| N9 | C21 | 1.324563 |
| N9 | C19 | 1.312335 |
| C10 | C14 | 1.482000 |
| C10 | C13 | 1.391206 |
| C10 | C11 | 1.400262 |
| C11 | C17 | 1.490819 |
| C11 | C12 | 1.389835 |
| C12 | C15 | 1.382754 |
| C13 | C16 | 1.384668 |
| C13 | H27 | 1.080712 |
| C14 | C18 | 1.500249 |
| C15 | H28 | 1.081654 |
| C15 | C16 | 1.382728 |
| C16 | H29 | 1.081755 |
| C18 | H30 | 1.091408 |
| C18 | H31 | 1.087550 |
| C18 | H32 | 1.090072 |
| C20 | C22 | 1.390305 |
| C21 | C22 | 1.386680 |
| C22 | H33 | 1.079037 |
| C23 | H35 | 1.090598 |
| C23 | H36 | 1.090061 |
| C23 | H34 | 1.086239 |
| C24 | H39 | 1.092487 |
| C24 | H37 | 1.088579 |
| C24 | H38 | 1.092898 |
| C25 | H42 | 1.090499 |
| C25 | H40 | 1.090188 |
| C25 | H41 | 1.087160 |
| C26 | H45 | 1.090386 |
| C26 | H43 | 1.087147 |
| C26 | H44 | 1.090562 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91790735 | Eh |
| Nuclear Repulsion | 2415.59611071 | Eh |
| Electronic Energy | -3690.51401806 | Eh |
| One Electron Energy | -6541.90438712 | Eh |
| Two Electron Energy | 2851.39036906 | Eh |
| Potential Energy | -2544.76112521 | Eh |
| Kinetic Energy | 1269.84321786 | Eh |
| Virial Ratio | 2.00399631 | |
| Dispersion correction | -0.021603222 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.63275 | 13.73387 | -0.89889 |
| y | 1.79184 | -1.91591 | -0.12407 |
| z | -2.79654 | 2.87756 | 0.08102 |
| μ [Debye] | 2.31562 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91790735 | Eh |
| Final Single Point Energy | -1274.93951057 | |
| Nuclear Repulsion | 2415.59611071 | Eh |
| Dispersion correction | -0.021603222 | Eh |
Report data
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