GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429349 |
| 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 | 1.367449 |
| O1 | C19 | 1.338768 |
| O2 | C23 | 1.418755 |
| O2 | C17 | 1.331726 |
| O3 | C17 | 1.197740 |
| O4 | C24 | 1.408951 |
| O4 | N7 | 1.358697 |
| O5 | C20 | 1.323777 |
| O5 | C25 | 1.419888 |
| O6 | C26 | 1.419464 |
| O6 | C21 | 1.322983 |
| N7 | C14 | 1.271341 |
| N8 | C20 | 1.326935 |
| N8 | C19 | 1.314262 |
| N9 | C21 | 1.323237 |
| N9 | C19 | 1.313316 |
| C10 | C14 | 1.477687 |
| C10 | C11 | 1.398040 |
| C10 | C13 | 1.392365 |
| C11 | C17 | 1.493824 |
| C11 | C12 | 1.393990 |
| C12 | C15 | 1.383580 |
| C13 | H27 | 1.082239 |
| C13 | C16 | 1.382401 |
| C14 | C18 | 1.498769 |
| C15 | C16 | 1.383809 |
| C15 | H28 | 1.081536 |
| C16 | H29 | 1.081579 |
| C18 | H32 | 1.086937 |
| C18 | H30 | 1.091340 |
| C18 | H31 | 1.090181 |
| C20 | C22 | 1.386301 |
| C21 | C22 | 1.391089 |
| C22 | H33 | 1.079004 |
| C23 | H35 | 1.090578 |
| C23 | H36 | 1.086807 |
| C23 | H34 | 1.091009 |
| C24 | H38 | 1.092837 |
| C24 | H37 | 1.088654 |
| C24 | H39 | 1.092087 |
| C25 | H40 | 1.090685 |
| C25 | H41 | 1.089477 |
| C25 | H42 | 1.087150 |
| C26 | H45 | 1.090204 |
| C26 | H43 | 1.090196 |
| C26 | H44 | 1.086969 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91669317 | Eh |
| Nuclear Repulsion | 2481.40114086 | Eh |
| Electronic Energy | -3756.31783403 | Eh |
| One Electron Energy | -6673.47282823 | Eh |
| Two Electron Energy | 2917.15499421 | Eh |
| Potential Energy | -2544.75608839 | Eh |
| Kinetic Energy | 1269.83939522 | Eh |
| Virial Ratio | 2.00399838 | |
| Dispersion correction | -0.023493152 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.87612 | 10.10796 | -0.76815 |
| y | 8.34871 | -8.33386 | 0.01485 |
| z | 4.90698 | -3.86388 | 1.04310 |
| μ [Debye] | 3.29291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91669317 | Eh |
| Final Single Point Energy | -1274.94018632 | |
| Nuclear Repulsion | 2481.40114086 | Eh |
| Dispersion correction | -0.023493152 | Eh |
Report data
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