GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429347 |
| 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 | 1.339357 |
| O1 | C12 | 1.366911 |
| O2 | C17 | 1.331315 |
| O2 | C23 | 1.421505 |
| O3 | C17 | 1.199401 |
| O4 | C24 | 1.407826 |
| O4 | N7 | 1.362960 |
| O5 | C25 | 1.419411 |
| O5 | C20 | 1.322996 |
| O6 | C26 | 1.420221 |
| O6 | C21 | 1.323335 |
| N7 | C14 | 1.271325 |
| N8 | C20 | 1.323556 |
| N8 | C19 | 1.312996 |
| N9 | C21 | 1.326760 |
| N9 | C19 | 1.314448 |
| C10 | C14 | 1.483296 |
| C10 | C11 | 1.399624 |
| C10 | C13 | 1.391625 |
| C11 | C17 | 1.489303 |
| C11 | C12 | 1.394904 |
| C12 | C15 | 1.383182 |
| C13 | C16 | 1.383094 |
| C13 | H27 | 1.080726 |
| C14 | C18 | 1.500403 |
| C15 | C16 | 1.383434 |
| C15 | H28 | 1.081521 |
| C16 | H29 | 1.081666 |
| C18 | H32 | 1.091632 |
| C18 | H31 | 1.089853 |
| C18 | H30 | 1.087688 |
| C20 | C22 | 1.391008 |
| C21 | C22 | 1.386426 |
| C22 | H33 | 1.079068 |
| C23 | H35 | 1.090573 |
| C23 | H34 | 1.090445 |
| C23 | H36 | 1.086417 |
| C24 | H38 | 1.092852 |
| C24 | H39 | 1.088769 |
| C24 | H37 | 1.092841 |
| C25 | H42 | 1.087029 |
| C25 | H40 | 1.090130 |
| C25 | H41 | 1.090186 |
| C26 | H43 | 1.087111 |
| C26 | H44 | 1.089851 |
| C26 | H45 | 1.090653 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91750834 | Eh |
| Nuclear Repulsion | 2465.11513663 | Eh |
| Electronic Energy | -3740.03264497 | Eh |
| One Electron Energy | -6640.67628254 | Eh |
| Two Electron Energy | 2900.64363757 | Eh |
| Potential Energy | -2544.74825061 | Eh |
| Kinetic Energy | 1269.83074227 | Eh |
| Virial Ratio | 2.00400586 | |
| Dispersion correction | -0.023291512 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.23959 | 8.85321 | -0.38638 |
| y | 10.72743 | -10.24388 | 0.48355 |
| z | 6.03998 | -5.27877 | 0.76121 |
| μ [Debye] | 2.49375 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91750834 | Eh |
| Final Single Point Energy | -1274.94079985 | |
| Nuclear Repulsion | 2465.11513663 | Eh |
| Dispersion correction | -0.023291512 | Eh |
Report data
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