GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF83_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429436 |
| 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 | 1.342962 |
| O1 | C12 | 1.369449 |
| O2 | C17 | 1.329158 |
| O2 | C23 | 1.421217 |
| O3 | C17 | 1.199899 |
| O4 | N7 | 1.362253 |
| O4 | C24 | 1.407843 |
| O5 | C25 | 1.417438 |
| O5 | C20 | 1.324705 |
| O6 | C21 | 1.324213 |
| O6 | C26 | 1.417798 |
| N7 | C14 | 1.271428 |
| N8 | C19 | 1.312654 |
| N8 | C20 | 1.324902 |
| N9 | C21 | 1.323429 |
| N9 | C19 | 1.312872 |
| C10 | C11 | 1.399869 |
| C10 | C13 | 1.390672 |
| C10 | C14 | 1.482082 |
| C11 | C17 | 1.490296 |
| C11 | C12 | 1.390692 |
| C12 | C15 | 1.382741 |
| C13 | C16 | 1.384764 |
| C13 | H27 | 1.080800 |
| C14 | C18 | 1.500029 |
| C15 | H28 | 1.081557 |
| C15 | C16 | 1.383219 |
| C16 | H29 | 1.081735 |
| C18 | H30 | 1.090000 |
| C18 | H32 | 1.087578 |
| C18 | H31 | 1.091540 |
| C20 | C22 | 1.386474 |
| C21 | C22 | 1.389832 |
| C22 | H33 | 1.078983 |
| C23 | H36 | 1.090729 |
| C23 | H35 | 1.086204 |
| C23 | H34 | 1.090028 |
| C24 | H39 | 1.092550 |
| C24 | H38 | 1.092932 |
| C24 | H37 | 1.088689 |
| C25 | H40 | 1.087201 |
| C25 | H42 | 1.090536 |
| C25 | H41 | 1.090511 |
| C26 | H44 | 1.087154 |
| C26 | H45 | 1.090244 |
| C26 | H43 | 1.090384 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91792804 | Eh |
| Nuclear Repulsion | 2420.15342106 | Eh |
| Electronic Energy | -3695.07134909 | Eh |
| One Electron Energy | -6551.04482910 | Eh |
| Two Electron Energy | 2855.97348000 | Eh |
| Potential Energy | -2544.76159404 | Eh |
| Kinetic Energy | 1269.84366600 | Eh |
| Virial Ratio | 2.00399597 | |
| Dispersion correction | -0.021658959 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.19413 | 12.28180 | -0.91233 |
| y | 7.22120 | -7.10560 | 0.11560 |
| z | -0.58501 | 0.52823 | -0.05678 |
| μ [Debye] | 2.34194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91792804 | Eh |
| Final Single Point Energy | -1274.939587 | |
| Nuclear Repulsion | 2420.15342106 | Eh |
| Dispersion correction | -0.021658959 | Eh |
Report data
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