GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429258 |
| 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 | C12 | 1.379864 |
| O1 | C19 | 1.346768 |
| O2 | C17 | 1.318994 |
| O2 | C23 | 1.430703 |
| O3 | C17 | 1.205913 |
| O4 | C24 | 1.417336 |
| O4 | N7 | 1.357720 |
| O5 | C20 | 1.323907 |
| O5 | C25 | 1.425396 |
| O6 | C21 | 1.323930 |
| O6 | C26 | 1.425260 |
| N7 | C14 | 1.275265 |
| N8 | C20 | 1.329198 |
| N8 | C19 | 1.311087 |
| N9 | C21 | 1.326734 |
| N9 | C19 | 1.315088 |
| C10 | C14 | 1.477515 |
| C10 | C11 | 1.401583 |
| C10 | C13 | 1.392172 |
| C11 | C12 | 1.383727 |
| C11 | C17 | 1.496993 |
| C12 | C15 | 1.384256 |
| C13 | C16 | 1.387350 |
| C13 | H27 | 1.081313 |
| C14 | C18 | 1.494234 |
| C15 | C16 | 1.382890 |
| C15 | H28 | 1.081747 |
| C16 | H29 | 1.081275 |
| C18 | H32 | 1.087205 |
| C18 | H30 | 1.088210 |
| C18 | H31 | 1.092157 |
| C20 | C22 | 1.385854 |
| C21 | C22 | 1.388837 |
| C22 | H33 | 1.080172 |
| C23 | H35 | 1.089425 |
| C23 | H34 | 1.085762 |
| C23 | H36 | 1.090247 |
| C24 | H38 | 1.088145 |
| C24 | H37 | 1.091711 |
| C24 | H39 | 1.092084 |
| C25 | H40 | 1.086619 |
| C25 | H41 | 1.089558 |
| C25 | H42 | 1.089826 |
| C26 | H43 | 1.086602 |
| C26 | H44 | 1.089764 |
| C26 | H45 | 1.089628 |
Solvation input
| CPCM Dielectric | -0.04307050Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93358379 | Eh |
| Nuclear Repulsion | 2429.57921290 | Eh |
| Electronic Energy | -3704.51279669 | Eh |
| One Electron Energy | -6571.68191701 | Eh |
| Two Electron Energy | 2867.16912033 | Eh |
| Potential Energy | -2544.68082102 | Eh |
| Kinetic Energy | 1269.74723723 | Eh |
| Virial Ratio | 2.00408455 | |
| Dispersion correction | -0.021778913 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.29045 | 8.99030 | -0.30015 |
| y | 7.06333 | -7.30863 | -0.24530 |
| z | -2.65786 | 0.98093 | -1.67693 |
| μ [Debye] | 4.37481 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93358379 | Eh |
| Final Single Point Energy | -1274.9553627 | |
| CPCM Dielectric | -0.0430705 | Eh |
| Nuclear Repulsion | 2429.5792129 | Eh |
| Dispersion correction | -0.021778913 | Eh |
Report data
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