GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429464 |
| 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 | 1.367696 |
| O1 | C19 | 1.339141 |
| O2 | C23 | 1.418440 |
| O2 | C17 | 1.331941 |
| O3 | C17 | 1.197559 |
| O4 | C24 | 1.409452 |
| O4 | N7 | 1.357902 |
| O5 | C20 | 1.323756 |
| O5 | C25 | 1.420393 |
| O6 | C26 | 1.419346 |
| O6 | C21 | 1.322942 |
| N7 | C14 | 1.271373 |
| N8 | C20 | 1.326608 |
| N8 | C19 | 1.314027 |
| N9 | C21 | 1.323397 |
| N9 | C19 | 1.313204 |
| C10 | C14 | 1.477523 |
| C10 | C11 | 1.398162 |
| C10 | C13 | 1.392236 |
| C11 | C17 | 1.494023 |
| C11 | C12 | 1.393839 |
| C12 | C15 | 1.383656 |
| C13 | H27 | 1.082242 |
| C13 | C16 | 1.382616 |
| C14 | C18 | 1.498559 |
| C15 | C16 | 1.383930 |
| C15 | H28 | 1.081574 |
| C16 | H29 | 1.081601 |
| C18 | H31 | 1.087044 |
| C18 | H32 | 1.091472 |
| C18 | H30 | 1.089883 |
| C20 | C22 | 1.386320 |
| C21 | C22 | 1.391257 |
| C22 | H33 | 1.079004 |
| C23 | H35 | 1.090611 |
| C23 | H36 | 1.086774 |
| C23 | H34 | 1.090876 |
| C24 | H39 | 1.092955 |
| C24 | H38 | 1.088555 |
| C24 | H37 | 1.092097 |
| C25 | H41 | 1.090594 |
| C25 | H40 | 1.087136 |
| C25 | H42 | 1.089465 |
| C26 | H45 | 1.090194 |
| C26 | H43 | 1.090167 |
| C26 | H44 | 1.086973 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91642488 | Eh |
| Nuclear Repulsion | 2486.57550925 | Eh |
| Electronic Energy | -3761.49193413 | Eh |
| One Electron Energy | -6683.82944182 | Eh |
| Two Electron Energy | 2922.33750768 | Eh |
| Potential Energy | -2544.75866276 | Eh |
| Kinetic Energy | 1269.84223788 | Eh |
| Virial Ratio | 2.00399592 | |
| Dispersion correction | -0.023682946 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.74347 | 9.97419 | -0.76928 |
| y | 8.56760 | -8.51152 | 0.05608 |
| z | 4.66305 | -3.62867 | 1.03438 |
| μ [Debye] | 3.27970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91642488 | Eh |
| Final Single Point Energy | -1274.94010783 | |
| Nuclear Repulsion | 2486.57550925 | Eh |
| Dispersion correction | -0.023682946 | Eh |
Report data
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