GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF39_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429456 |
| 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 | 1.374437 |
| O1 | C19 | 1.342027 |
| O2 | C17 | 1.328745 |
| O2 | C23 | 1.419347 |
| O3 | C17 | 1.196619 |
| O4 | N7 | 1.354889 |
| O4 | C24 | 1.409477 |
| O5 | C20 | 1.324347 |
| O5 | C25 | 1.418619 |
| O6 | C26 | 1.420129 |
| O6 | C21 | 1.323411 |
| N7 | C14 | 1.271961 |
| N8 | C19 | 1.314870 |
| N8 | C20 | 1.324308 |
| N9 | C21 | 1.324807 |
| N9 | C19 | 1.311789 |
| C10 | C13 | 1.391852 |
| C10 | C11 | 1.399040 |
| C10 | C14 | 1.476713 |
| C11 | C12 | 1.385307 |
| C11 | C17 | 1.498774 |
| C12 | C15 | 1.383123 |
| C13 | H27 | 1.081789 |
| C13 | C16 | 1.385391 |
| C14 | C18 | 1.498873 |
| C15 | H28 | 1.081493 |
| C15 | C16 | 1.382409 |
| C16 | H29 | 1.081559 |
| C18 | H31 | 1.092507 |
| C18 | H30 | 1.087462 |
| C18 | H32 | 1.088187 |
| C20 | C22 | 1.390415 |
| C21 | C22 | 1.387130 |
| C22 | H33 | 1.079062 |
| C23 | H35 | 1.090777 |
| C23 | H34 | 1.086749 |
| C23 | H36 | 1.090340 |
| C24 | H39 | 1.092507 |
| C24 | H38 | 1.088519 |
| C24 | H37 | 1.092899 |
| C25 | H41 | 1.087024 |
| C25 | H42 | 1.090348 |
| C25 | H40 | 1.090239 |
| C26 | H45 | 1.090491 |
| C26 | H44 | 1.087222 |
| C26 | H43 | 1.090673 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91713955 | Eh |
| Nuclear Repulsion | 2465.19927844 | Eh |
| Electronic Energy | -3740.11641800 | Eh |
| One Electron Energy | -6641.04425294 | Eh |
| Two Electron Energy | 2900.92783495 | Eh |
| Potential Energy | -2544.76226614 | Eh |
| Kinetic Energy | 1269.84512659 | Eh |
| Virial Ratio | 2.00399420 | |
| Dispersion correction | -0.022780718 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.90069 | 7.06852 | 0.16783 |
| y | 7.42081 | -7.37555 | 0.04526 |
| z | 6.05785 | -5.12655 | 0.93130 |
| μ [Debye] | 2.40805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91713955 | Eh |
| Final Single Point Energy | -1274.93992027 | |
| Nuclear Repulsion | 2465.19927844 | Eh |
| Dispersion correction | -0.022780718 | Eh |
Report data
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