GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429455 |
| 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 | 1.338577 |
| O1 | C12 | 1.368529 |
| O2 | C23 | 1.420929 |
| O2 | C17 | 1.325487 |
| O3 | C17 | 1.200845 |
| O4 | N7 | 1.360603 |
| O4 | C24 | 1.407496 |
| O5 | C25 | 1.422482 |
| O5 | C20 | 1.319852 |
| O6 | C21 | 1.323883 |
| O6 | C26 | 1.418338 |
| N7 | C14 | 1.269697 |
| N8 | C19 | 1.313287 |
| N8 | C20 | 1.327482 |
| N9 | C21 | 1.324441 |
| N9 | C19 | 1.314712 |
| C10 | C13 | 1.389390 |
| C10 | C14 | 1.482281 |
| C10 | C11 | 1.396541 |
| C11 | C12 | 1.395747 |
| C11 | C17 | 1.492875 |
| C12 | C15 | 1.383888 |
| C13 | C16 | 1.382996 |
| C13 | H27 | 1.082431 |
| C14 | C18 | 1.495325 |
| C15 | C16 | 1.383906 |
| C15 | H28 | 1.081613 |
| C16 | H29 | 1.081650 |
| C18 | H30 | 1.088098 |
| C18 | H31 | 1.088459 |
| C18 | H32 | 1.092502 |
| C20 | C22 | 1.387949 |
| C21 | C22 | 1.390109 |
| C22 | H33 | 1.079119 |
| C23 | H35 | 1.090858 |
| C23 | H36 | 1.086229 |
| C23 | H34 | 1.090170 |
| C24 | H37 | 1.093016 |
| C24 | H38 | 1.088718 |
| C24 | H39 | 1.092833 |
| C25 | H40 | 1.089111 |
| C25 | H42 | 1.086992 |
| C25 | H41 | 1.090439 |
| C26 | H44 | 1.087020 |
| C26 | H45 | 1.090363 |
| C26 | H43 | 1.090241 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91753497 | Eh |
| Nuclear Repulsion | 2486.71426397 | Eh |
| Electronic Energy | -3761.63179894 | Eh |
| One Electron Energy | -6684.07049054 | Eh |
| Two Electron Energy | 2922.43869160 | Eh |
| Potential Energy | -2544.76289702 | Eh |
| Kinetic Energy | 1269.84536205 | Eh |
| Virial Ratio | 2.00399432 | |
| Dispersion correction | -0.023689545 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.39059 | 8.31510 | -0.07549 |
| y | 7.45070 | -7.60505 | -0.15435 |
| z | -1.39772 | 1.44462 | 0.04690 |
| μ [Debye] | 0.45272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91753497 | Eh |
| Final Single Point Energy | -1274.94122452 | |
| Nuclear Repulsion | 2486.71426397 | Eh |
| Dispersion correction | -0.023689545 | Eh |
Report data
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