GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429465 |
| 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 | 1.339252 |
| O1 | C12 | 1.367922 |
| O2 | C23 | 1.418249 |
| O2 | C17 | 1.331698 |
| O3 | C17 | 1.197564 |
| O4 | N7 | 1.357396 |
| O4 | C24 | 1.409187 |
| O5 | C25 | 1.420371 |
| O5 | C20 | 1.323309 |
| O6 | C21 | 1.323111 |
| O6 | C26 | 1.418868 |
| N7 | C14 | 1.271470 |
| N8 | C19 | 1.314189 |
| N8 | C20 | 1.326340 |
| N9 | C21 | 1.323570 |
| N9 | C19 | 1.313603 |
| C10 | C13 | 1.392433 |
| C10 | C11 | 1.398240 |
| C10 | C14 | 1.477361 |
| C11 | C17 | 1.494251 |
| C11 | C12 | 1.393838 |
| C12 | C15 | 1.383381 |
| C13 | C16 | 1.382602 |
| C13 | H27 | 1.082195 |
| C14 | C18 | 1.499086 |
| C15 | C16 | 1.383688 |
| C15 | H28 | 1.081535 |
| C16 | H29 | 1.081569 |
| C18 | H32 | 1.087047 |
| C18 | H31 | 1.091479 |
| C18 | H30 | 1.089899 |
| C20 | C22 | 1.386203 |
| C21 | C22 | 1.391213 |
| C22 | H33 | 1.079138 |
| C23 | H34 | 1.090658 |
| C23 | H35 | 1.091055 |
| C23 | H36 | 1.086828 |
| C24 | H39 | 1.093134 |
| C24 | H37 | 1.088489 |
| C24 | H38 | 1.091946 |
| C25 | H40 | 1.087211 |
| C25 | H42 | 1.090587 |
| C25 | H41 | 1.089380 |
| C26 | H43 | 1.087084 |
| C26 | H44 | 1.090156 |
| C26 | H45 | 1.090267 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91628093 | Eh |
| Nuclear Repulsion | 2488.10569248 | Eh |
| Electronic Energy | -3763.02197340 | Eh |
| One Electron Energy | -6686.87510179 | Eh |
| Two Electron Energy | 2923.85312838 | Eh |
| Potential Energy | -2544.76120701 | Eh |
| Kinetic Energy | 1269.84492609 | Eh |
| Virial Ratio | 2.00399368 | |
| Dispersion correction | -0.023749471 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.88058 | 10.07053 | -0.81005 |
| y | 8.06400 | -8.11673 | -0.05273 |
| z | -5.10864 | 4.10277 | -1.00587 |
| μ [Debye] | 3.28544 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91628093 | Eh |
| Final Single Point Energy | -1274.9400304 | |
| Nuclear Repulsion | 2488.10569248 | Eh |
| Dispersion correction | -0.023749471 | Eh |
Report data
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