GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF56_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429447 |
| 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 | 1.340726 |
| O1 | C12 | 1.372668 |
| O2 | C23 | 1.421836 |
| O2 | C17 | 1.328552 |
| O3 | C17 | 1.199433 |
| O4 | C24 | 1.408365 |
| O4 | N7 | 1.360307 |
| O5 | C20 | 1.323724 |
| O5 | C25 | 1.419289 |
| O6 | C26 | 1.418327 |
| O6 | C21 | 1.324312 |
| N7 | C14 | 1.271887 |
| N8 | C20 | 1.324413 |
| N8 | C19 | 1.312964 |
| N9 | C19 | 1.314262 |
| N9 | C21 | 1.324357 |
| C10 | C14 | 1.482001 |
| C10 | C13 | 1.390838 |
| C10 | C11 | 1.400173 |
| C11 | C12 | 1.391187 |
| C11 | C17 | 1.491572 |
| C12 | C15 | 1.382142 |
| C13 | H27 | 1.080665 |
| C13 | C16 | 1.384538 |
| C14 | C18 | 1.500260 |
| C15 | H28 | 1.081479 |
| C15 | C16 | 1.382918 |
| C16 | H29 | 1.081738 |
| C18 | H32 | 1.087992 |
| C18 | H31 | 1.089538 |
| C18 | H30 | 1.091020 |
| C20 | C22 | 1.387597 |
| C21 | C22 | 1.390248 |
| C22 | H33 | 1.078980 |
| C23 | H36 | 1.090073 |
| C23 | H35 | 1.086439 |
| C23 | H34 | 1.090026 |
| C24 | H39 | 1.092427 |
| C24 | H38 | 1.088695 |
| C24 | H37 | 1.092766 |
| C25 | H42 | 1.087015 |
| C25 | H41 | 1.090503 |
| C25 | H40 | 1.090310 |
| C26 | H44 | 1.090179 |
| C26 | H43 | 1.087047 |
| C26 | H45 | 1.090455 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91727098 | Eh |
| Nuclear Repulsion | 2436.71781116 | Eh |
| Electronic Energy | -3711.63508214 | Eh |
| One Electron Energy | -6583.78348277 | Eh |
| Two Electron Energy | 2872.14840063 | Eh |
| Potential Energy | -2544.76105101 | Eh |
| Kinetic Energy | 1269.84378004 | Eh |
| Virial Ratio | 2.00399537 | |
| Dispersion correction | -0.022446766 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.02821 | 8.36757 | 0.33936 |
| y | 6.27184 | -6.44831 | -0.17647 |
| z | 5.10796 | -4.33203 | 0.77593 |
| μ [Debye] | 2.19888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91727098 | Eh |
| Final Single Point Energy | -1274.93971774 | |
| Nuclear Repulsion | 2436.71781116 | Eh |
| Dispersion correction | -0.022446766 | Eh |
Report data
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