GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF70_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429440 |
| 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 | 1.340652 |
| O1 | C12 | 1.373531 |
| O2 | C23 | 1.421620 |
| O2 | C17 | 1.328973 |
| O3 | C17 | 1.198736 |
| O4 | C24 | 1.408037 |
| O4 | N7 | 1.359733 |
| O5 | C20 | 1.323389 |
| O5 | C25 | 1.418852 |
| O6 | C26 | 1.418308 |
| O6 | C21 | 1.324202 |
| N7 | C14 | 1.272321 |
| N8 | C19 | 1.312908 |
| N8 | C20 | 1.324990 |
| N9 | C21 | 1.324204 |
| N9 | C19 | 1.314803 |
| C10 | C14 | 1.481341 |
| C10 | C13 | 1.391227 |
| C10 | C11 | 1.399434 |
| C11 | C12 | 1.389837 |
| C11 | C17 | 1.492085 |
| C12 | C15 | 1.382087 |
| C13 | H27 | 1.080733 |
| C13 | C16 | 1.384572 |
| C14 | C18 | 1.500248 |
| C15 | H28 | 1.081496 |
| C15 | C16 | 1.383344 |
| C16 | H29 | 1.081770 |
| C18 | H32 | 1.089619 |
| C18 | H30 | 1.087659 |
| C18 | H31 | 1.090929 |
| C20 | C22 | 1.387324 |
| C21 | C22 | 1.389921 |
| C22 | H33 | 1.079074 |
| C23 | H35 | 1.086336 |
| C23 | H34 | 1.089843 |
| C23 | H36 | 1.090305 |
| C24 | H38 | 1.088655 |
| C24 | H39 | 1.092395 |
| C24 | H37 | 1.092978 |
| C25 | H40 | 1.086933 |
| C25 | H41 | 1.090396 |
| C25 | H42 | 1.090256 |
| C26 | H43 | 1.086989 |
| C26 | H44 | 1.090140 |
| C26 | H45 | 1.090534 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91782540 | Eh |
| Nuclear Repulsion | 2429.06799228 | Eh |
| Electronic Energy | -3703.98581768 | Eh |
| One Electron Energy | -6568.45777640 | Eh |
| Two Electron Energy | 2864.47195872 | Eh |
| Potential Energy | -2544.75922176 | Eh |
| Kinetic Energy | 1269.84139635 | Eh |
| Virial Ratio | 2.00399769 | |
| Dispersion correction | -0.022243349 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.82687 | 9.06831 | 0.24144 |
| y | -3.06051 | 2.16309 | -0.89743 |
| z | 6.74863 | -6.70325 | 0.04538 |
| μ [Debye] | 2.36501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9178254 | Eh |
| Final Single Point Energy | -1274.94006875 | |
| Nuclear Repulsion | 2429.06799228 | Eh |
| Dispersion correction | -0.022243349 | Eh |
Report data
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