GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF63_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429326 |
| 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 | 1.338873 |
| O1 | C12 | 1.369122 |
| O2 | C23 | 1.421754 |
| O2 | C17 | 1.326997 |
| O3 | C17 | 1.201976 |
| O4 | C24 | 1.407031 |
| O4 | N7 | 1.362358 |
| O5 | C20 | 1.319526 |
| O5 | C25 | 1.423739 |
| O6 | C21 | 1.323897 |
| O6 | C26 | 1.418597 |
| N7 | C14 | 1.271090 |
| N8 | C19 | 1.313054 |
| N8 | C20 | 1.327717 |
| N9 | C19 | 1.314646 |
| N9 | C21 | 1.324723 |
| C10 | C11 | 1.400971 |
| C10 | C14 | 1.484156 |
| C10 | C13 | 1.390452 |
| C11 | C17 | 1.488553 |
| C11 | C12 | 1.396471 |
| C12 | C15 | 1.383986 |
| C13 | H27 | 1.080577 |
| C13 | C16 | 1.383245 |
| C14 | C18 | 1.500023 |
| C15 | C16 | 1.382657 |
| C15 | H28 | 1.081626 |
| C16 | H29 | 1.081669 |
| C18 | H31 | 1.088924 |
| C18 | H30 | 1.091458 |
| C18 | H32 | 1.087753 |
| C20 | C22 | 1.388102 |
| C21 | C22 | 1.390224 |
| C22 | H33 | 1.079150 |
| C23 | H34 | 1.090099 |
| C23 | H35 | 1.090651 |
| C23 | H36 | 1.086042 |
| C24 | H38 | 1.092640 |
| C24 | H37 | 1.088822 |
| C24 | H39 | 1.093115 |
| C25 | H41 | 1.086767 |
| C25 | H40 | 1.090197 |
| C25 | H42 | 1.089125 |
| C26 | H44 | 1.090215 |
| C26 | H45 | 1.087018 |
| C26 | H43 | 1.090341 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91858490 | Eh |
| Nuclear Repulsion | 2469.21011868 | Eh |
| Electronic Energy | -3744.12870358 | Eh |
| One Electron Energy | -6648.94554920 | Eh |
| Two Electron Energy | 2904.81684562 | Eh |
| Potential Energy | -2544.74986947 | Eh |
| Kinetic Energy | 1269.83128457 | Eh |
| Virial Ratio | 2.00400628 | |
| Dispersion correction | -0.023402228 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.14037 | 9.22147 | 0.08110 |
| y | 6.74706 | -6.83493 | -0.08787 |
| z | -0.88668 | 1.20727 | 0.32059 |
| μ [Debye] | 0.86972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9185849 | Eh |
| Final Single Point Energy | -1274.94198713 | |
| Nuclear Repulsion | 2469.21011868 | Eh |
| Dispersion correction | -0.023402228 | Eh |
Report data
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