GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF55_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429332 |
| 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 | 1.340497 |
| O1 | C12 | 1.373751 |
| O2 | C23 | 1.421890 |
| O2 | C17 | 1.329112 |
| O3 | C17 | 1.198741 |
| O4 | C24 | 1.408278 |
| O4 | N7 | 1.360327 |
| O5 | C20 | 1.323545 |
| O5 | C25 | 1.418804 |
| O6 | C21 | 1.324285 |
| O6 | C26 | 1.418443 |
| N7 | C14 | 1.272270 |
| N8 | C20 | 1.325104 |
| N8 | C19 | 1.313016 |
| N9 | C19 | 1.314841 |
| N9 | C21 | 1.324087 |
| C10 | C14 | 1.481479 |
| C10 | C13 | 1.391249 |
| C10 | C11 | 1.399445 |
| C11 | C12 | 1.389900 |
| C11 | C17 | 1.491746 |
| C12 | C15 | 1.382033 |
| C13 | H27 | 1.080727 |
| C13 | C16 | 1.384521 |
| C14 | C18 | 1.500386 |
| C15 | H28 | 1.081497 |
| C15 | C16 | 1.383380 |
| C16 | H29 | 1.081738 |
| C18 | H32 | 1.089685 |
| C18 | H31 | 1.087704 |
| C18 | H30 | 1.090845 |
| C20 | C22 | 1.387204 |
| C21 | C22 | 1.389912 |
| C22 | H33 | 1.079070 |
| C23 | H36 | 1.089790 |
| C23 | H35 | 1.086298 |
| C23 | H34 | 1.090206 |
| C24 | H39 | 1.088707 |
| C24 | H38 | 1.092377 |
| C24 | H37 | 1.093022 |
| C25 | H42 | 1.087065 |
| C25 | H40 | 1.090344 |
| C25 | H41 | 1.090460 |
| C26 | H43 | 1.086997 |
| C26 | H44 | 1.090511 |
| C26 | H45 | 1.090173 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91794589 | Eh |
| Nuclear Repulsion | 2427.29343166 | Eh |
| Electronic Energy | -3702.21137755 | Eh |
| One Electron Energy | -6564.91624546 | Eh |
| Two Electron Energy | 2862.70486792 | Eh |
| Potential Energy | -2544.75600564 | Eh |
| Kinetic Energy | 1269.83805974 | Eh |
| Virial Ratio | 2.00400042 | |
| Dispersion correction | -0.022175391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.78309 | 9.02703 | 0.24394 |
| y | 6.68364 | -6.67003 | 0.01361 |
| z | -3.19835 | 2.30244 | -0.89592 |
| μ [Debye] | 2.36040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91794589 | Eh |
| Final Single Point Energy | -1274.94012128 | |
| Nuclear Repulsion | 2427.29343166 | Eh |
| Dispersion correction | -0.022175391 | Eh |
Report data
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