GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF58_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429445 |
| 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 | 1.343048 |
| O1 | C12 | 1.368508 |
| O2 | C17 | 1.329955 |
| O2 | C23 | 1.420434 |
| O3 | C17 | 1.200032 |
| O4 | C24 | 1.407970 |
| O4 | N7 | 1.361673 |
| O5 | C20 | 1.324407 |
| O5 | C25 | 1.417741 |
| O6 | C21 | 1.325046 |
| O6 | C26 | 1.417168 |
| N7 | C14 | 1.271976 |
| N8 | C20 | 1.323605 |
| N8 | C19 | 1.313004 |
| N9 | C19 | 1.312908 |
| N9 | C21 | 1.324906 |
| C10 | C11 | 1.401146 |
| C10 | C14 | 1.482359 |
| C10 | C13 | 1.390985 |
| C11 | C17 | 1.490002 |
| C11 | C12 | 1.392443 |
| C12 | C15 | 1.382880 |
| C13 | C16 | 1.384224 |
| C13 | H27 | 1.080748 |
| C14 | C18 | 1.500639 |
| C15 | H28 | 1.081469 |
| C15 | C16 | 1.382888 |
| C16 | H29 | 1.081722 |
| C18 | H31 | 1.087644 |
| C18 | H32 | 1.091553 |
| C18 | H30 | 1.090007 |
| C20 | C22 | 1.389703 |
| C21 | C22 | 1.386405 |
| C22 | H33 | 1.078969 |
| C23 | H36 | 1.090659 |
| C23 | H35 | 1.090254 |
| C23 | H34 | 1.086282 |
| C24 | H39 | 1.088762 |
| C24 | H38 | 1.092915 |
| C24 | H37 | 1.092613 |
| C25 | H42 | 1.090509 |
| C25 | H40 | 1.087177 |
| C25 | H41 | 1.090359 |
| C26 | H45 | 1.087244 |
| C26 | H43 | 1.090735 |
| C26 | H44 | 1.090612 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91759050 | Eh |
| Nuclear Repulsion | 2422.91878814 | Eh |
| Electronic Energy | -3697.83637864 | Eh |
| One Electron Energy | -6556.59326600 | Eh |
| Two Electron Energy | 2858.75688736 | Eh |
| Potential Energy | -2544.75280618 | Eh |
| Kinetic Energy | 1269.83521568 | Eh |
| Virial Ratio | 2.00400239 | |
| Dispersion correction | -0.021695379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.65493 | 10.84816 | -0.80678 |
| y | 8.71854 | -8.45685 | 0.26170 |
| z | 4.40155 | -3.93717 | 0.46438 |
| μ [Debye] | 2.45783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9175905 | Eh |
| Final Single Point Energy | -1274.93928588 | |
| Nuclear Repulsion | 2422.91878814 | Eh |
| Dispersion correction | -0.021695379 | Eh |
Report data
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