GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF68_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429441 |
| 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 | 1.340556 |
| O1 | C12 | 1.373763 |
| O2 | C23 | 1.421643 |
| O2 | C17 | 1.329058 |
| O3 | C17 | 1.198821 |
| O4 | C24 | 1.408230 |
| O4 | N7 | 1.359595 |
| O5 | C20 | 1.323479 |
| O5 | C25 | 1.419076 |
| O6 | C21 | 1.324215 |
| O6 | C26 | 1.418265 |
| N7 | C14 | 1.272365 |
| N8 | C20 | 1.325124 |
| N8 | C19 | 1.312940 |
| N9 | C19 | 1.314867 |
| N9 | C21 | 1.324447 |
| C10 | C14 | 1.481537 |
| C10 | C13 | 1.391295 |
| C10 | C11 | 1.399482 |
| C11 | C12 | 1.389522 |
| C11 | C17 | 1.491881 |
| C12 | C15 | 1.382045 |
| C13 | H27 | 1.080784 |
| C13 | C16 | 1.384695 |
| C14 | C18 | 1.500477 |
| C15 | H28 | 1.081531 |
| C15 | C16 | 1.383296 |
| C16 | H29 | 1.081766 |
| C18 | H31 | 1.089892 |
| C18 | H30 | 1.087986 |
| C18 | H32 | 1.090544 |
| C20 | C22 | 1.387199 |
| C21 | C22 | 1.390050 |
| C22 | H33 | 1.079176 |
| C23 | H35 | 1.089547 |
| C23 | H34 | 1.086067 |
| C23 | H36 | 1.089964 |
| C24 | H38 | 1.088630 |
| C24 | H37 | 1.092329 |
| C24 | H39 | 1.092973 |
| C25 | H41 | 1.087242 |
| C25 | H42 | 1.090602 |
| C25 | H40 | 1.090700 |
| C26 | H43 | 1.087079 |
| C26 | H44 | 1.090507 |
| C26 | H45 | 1.090292 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91792400 | Eh |
| Nuclear Repulsion | 2425.83924407 | Eh |
| Electronic Energy | -3700.75716807 | Eh |
| One Electron Energy | -6562.00841379 | Eh |
| Two Electron Energy | 2861.25124572 | Eh |
| Potential Energy | -2544.75534414 | Eh |
| Kinetic Energy | 1269.83742014 | Eh |
| Virial Ratio | 2.00400091 | |
| Dispersion correction | -0.022139269 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.73861 | 8.99064 | 0.25202 |
| y | 6.63343 | -6.62025 | 0.01317 |
| z | -3.11360 | 2.21514 | -0.89846 |
| μ [Debye] | 2.37208 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.917924 | Eh |
| Final Single Point Energy | -1274.94006327 | |
| Nuclear Repulsion | 2425.83924407 | Eh |
| Dispersion correction | -0.022139269 | Eh |
Report data
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