GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF62_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429327 |
| 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 | 1.372705 |
| O1 | C19 | 1.339779 |
| O2 | C23 | 1.421928 |
| O2 | C17 | 1.328984 |
| O3 | C17 | 1.199162 |
| O4 | C24 | 1.408339 |
| O4 | N7 | 1.359963 |
| O5 | C20 | 1.323999 |
| O5 | C25 | 1.418442 |
| O6 | C26 | 1.419054 |
| O6 | C21 | 1.323393 |
| N7 | C14 | 1.272273 |
| N8 | C19 | 1.314947 |
| N8 | C20 | 1.324141 |
| N9 | C19 | 1.313068 |
| N9 | C21 | 1.325277 |
| C10 | C14 | 1.481700 |
| C10 | C13 | 1.390927 |
| C10 | C11 | 1.400217 |
| C11 | C12 | 1.390041 |
| C11 | C17 | 1.491666 |
| C12 | C15 | 1.382708 |
| C13 | C16 | 1.384802 |
| C13 | H27 | 1.080676 |
| C14 | C18 | 1.499788 |
| C15 | H28 | 1.081496 |
| C15 | C16 | 1.382830 |
| C16 | H29 | 1.081755 |
| C18 | H31 | 1.091034 |
| C18 | H32 | 1.087837 |
| C18 | H30 | 1.089596 |
| C20 | C22 | 1.390058 |
| C21 | C22 | 1.387124 |
| C22 | H33 | 1.079080 |
| C23 | H36 | 1.090199 |
| C23 | H35 | 1.089898 |
| C23 | H34 | 1.086290 |
| C24 | H39 | 1.092336 |
| C24 | H37 | 1.088606 |
| C24 | H38 | 1.093072 |
| C25 | H40 | 1.090418 |
| C25 | H42 | 1.090202 |
| C25 | H41 | 1.087008 |
| C26 | H43 | 1.090348 |
| C26 | H44 | 1.090302 |
| C26 | H45 | 1.087058 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91793419 | Eh |
| Nuclear Repulsion | 2421.38891396 | Eh |
| Electronic Energy | -3696.30684815 | Eh |
| One Electron Energy | -6553.13836833 | Eh |
| Two Electron Energy | 2856.83152018 | Eh |
| Potential Energy | -2544.75598469 | Eh |
| Kinetic Energy | 1269.83805050 | Eh |
| Virial Ratio | 2.00400042 | |
| Dispersion correction | -0.021933211 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.01313 | 10.32176 | 0.30863 |
| y | -0.68192 | -0.00626 | -0.68818 |
| z | -5.08630 | 4.58464 | -0.50166 |
| μ [Debye] | 2.30240 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91793419 | Eh |
| Final Single Point Energy | -1274.9398674 | |
| Nuclear Repulsion | 2421.38891396 | Eh |
| Dispersion correction | -0.021933211 | Eh |
Report data
This HTML file
