GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429345 |
| 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 | 1.342120 |
| O1 | C12 | 1.373867 |
| O2 | C23 | 1.419499 |
| O2 | C17 | 1.328218 |
| O3 | C17 | 1.196645 |
| O4 | N7 | 1.355100 |
| O4 | C24 | 1.409606 |
| O5 | C20 | 1.323153 |
| O5 | C25 | 1.419679 |
| O6 | C21 | 1.324354 |
| O6 | C26 | 1.418233 |
| N7 | C14 | 1.271732 |
| N8 | C20 | 1.324499 |
| N8 | C19 | 1.312150 |
| N9 | C19 | 1.314307 |
| N9 | C21 | 1.324432 |
| C10 | C14 | 1.476339 |
| C10 | C13 | 1.391579 |
| C10 | C11 | 1.398729 |
| C11 | C12 | 1.386415 |
| C11 | C17 | 1.498449 |
| C12 | C15 | 1.383212 |
| C13 | C16 | 1.385327 |
| C13 | H27 | 1.081967 |
| C14 | C18 | 1.498325 |
| C15 | C16 | 1.382637 |
| C15 | H28 | 1.081552 |
| C16 | H29 | 1.081592 |
| C18 | H32 | 1.087922 |
| C18 | H31 | 1.092204 |
| C18 | H30 | 1.087745 |
| C20 | C22 | 1.387646 |
| C21 | C22 | 1.389813 |
| C22 | H33 | 1.079063 |
| C23 | H36 | 1.090134 |
| C23 | H34 | 1.086677 |
| C23 | H35 | 1.090623 |
| C24 | H37 | 1.092285 |
| C24 | H39 | 1.088481 |
| C24 | H38 | 1.092807 |
| C25 | H42 | 1.087061 |
| C25 | H41 | 1.090386 |
| C25 | H40 | 1.090429 |
| C26 | H43 | 1.090281 |
| C26 | H44 | 1.090420 |
| C26 | H45 | 1.087045 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91716330 | Eh |
| Nuclear Repulsion | 2470.31434629 | Eh |
| Electronic Energy | -3745.23150959 | Eh |
| One Electron Energy | -6651.27391009 | Eh |
| Two Electron Energy | 2906.04240050 | Eh |
| Potential Energy | -2544.77247191 | Eh |
| Kinetic Energy | 1269.85530861 | Eh |
| Virial Ratio | 2.00398617 | |
| Dispersion correction | -0.022882299 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.22017 | 8.01128 | -0.20889 |
| y | 7.22188 | -7.35946 | -0.13758 |
| z | 4.43555 | -3.55692 | 0.87863 |
| μ [Debye] | 2.32203 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9171633 | Eh |
| Final Single Point Energy | -1274.9400456 | |
| Nuclear Repulsion | 2470.31434629 | Eh |
| Dispersion correction | -0.022882299 | Eh |
Report data
This HTML file
