GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF81_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429438 |
| 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 | 1.342842 |
| O1 | C12 | 1.369365 |
| O2 | C17 | 1.329167 |
| O2 | C23 | 1.421170 |
| O3 | C17 | 1.199777 |
| O4 | N7 | 1.361843 |
| O4 | C24 | 1.407987 |
| O5 | C20 | 1.324603 |
| O5 | C25 | 1.417423 |
| O6 | C21 | 1.324310 |
| O6 | C26 | 1.417668 |
| N7 | C14 | 1.271560 |
| N8 | C19 | 1.312698 |
| N8 | C20 | 1.324932 |
| N9 | C21 | 1.323462 |
| N9 | C19 | 1.312911 |
| C10 | C11 | 1.399915 |
| C10 | C13 | 1.390732 |
| C10 | C14 | 1.481968 |
| C11 | C17 | 1.490374 |
| C11 | C12 | 1.390524 |
| C12 | C15 | 1.382790 |
| C13 | C16 | 1.384819 |
| C13 | H27 | 1.080813 |
| C14 | C18 | 1.500243 |
| C15 | H28 | 1.081546 |
| C15 | C16 | 1.383178 |
| C16 | H29 | 1.081768 |
| C18 | H31 | 1.090062 |
| C18 | H30 | 1.087575 |
| C18 | H32 | 1.091515 |
| C20 | C22 | 1.386550 |
| C21 | C22 | 1.389816 |
| C22 | H33 | 1.079006 |
| C23 | H35 | 1.090716 |
| C23 | H34 | 1.086220 |
| C23 | H36 | 1.090050 |
| C24 | H39 | 1.092543 |
| C24 | H38 | 1.092887 |
| C24 | H37 | 1.088695 |
| C25 | H41 | 1.090437 |
| C25 | H40 | 1.087172 |
| C25 | H42 | 1.090552 |
| C26 | H45 | 1.087177 |
| C26 | H43 | 1.090302 |
| C26 | H44 | 1.090420 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91796669 | Eh |
| Nuclear Repulsion | 2418.91500061 | Eh |
| Electronic Energy | -3693.83296730 | Eh |
| One Electron Energy | -6548.56578178 | Eh |
| Two Electron Energy | 2854.73281449 | Eh |
| Potential Energy | -2544.76089352 | Eh |
| Kinetic Energy | 1269.84292684 | Eh |
| Virial Ratio | 2.00399659 | |
| Dispersion correction | -0.021627388 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.17561 | 12.26669 | -0.90891 |
| y | 7.21598 | -7.10184 | 0.11413 |
| z | -0.52399 | 0.47011 | -0.05388 |
| μ [Debye] | 2.33244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91796669 | Eh |
| Final Single Point Energy | -1274.93959407 | |
| Nuclear Repulsion | 2418.91500061 | Eh |
| Dispersion correction | -0.021627388 | Eh |
Report data
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