GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429382 |
| 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 | 1.346684 |
| O1 | C12 | 1.379618 |
| O2 | C17 | 1.317682 |
| O2 | C23 | 1.430241 |
| O3 | C17 | 1.206876 |
| O4 | N7 | 1.356077 |
| O4 | C24 | 1.417776 |
| O5 | C25 | 1.425348 |
| O5 | C20 | 1.324026 |
| O6 | C21 | 1.323864 |
| O6 | C26 | 1.426331 |
| N7 | C14 | 1.275077 |
| N8 | C20 | 1.326666 |
| N8 | C19 | 1.314973 |
| N9 | C21 | 1.329499 |
| N9 | C19 | 1.311364 |
| C10 | C14 | 1.477360 |
| C10 | C11 | 1.401206 |
| C10 | C13 | 1.392445 |
| C11 | C17 | 1.496865 |
| C11 | C12 | 1.383895 |
| C12 | C15 | 1.383710 |
| C13 | C16 | 1.387010 |
| C13 | H27 | 1.081187 |
| C14 | C18 | 1.493459 |
| C15 | H28 | 1.082046 |
| C15 | C16 | 1.383356 |
| C16 | H29 | 1.081315 |
| C18 | H31 | 1.088947 |
| C18 | H30 | 1.086594 |
| C18 | H32 | 1.092036 |
| C20 | C22 | 1.388847 |
| C21 | C22 | 1.386098 |
| C22 | H33 | 1.080233 |
| C23 | H35 | 1.089801 |
| C23 | H34 | 1.085798 |
| C23 | H36 | 1.090113 |
| C24 | H39 | 1.092185 |
| C24 | H38 | 1.088193 |
| C24 | H37 | 1.091746 |
| C25 | H42 | 1.086665 |
| C25 | H40 | 1.089834 |
| C25 | H41 | 1.089539 |
| C26 | H45 | 1.089578 |
| C26 | H43 | 1.089547 |
| C26 | H44 | 1.086637 |
Solvation input
| CPCM Dielectric | -0.04324664Eh |
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 | -1274.93339869 | Eh |
| Nuclear Repulsion | 2425.75412978 | Eh |
| Electronic Energy | -3700.68752847 | Eh |
| One Electron Energy | -6564.43105147 | Eh |
| Two Electron Energy | 2863.74352301 | Eh |
| Potential Energy | -2544.68161339 | Eh |
| Kinetic Energy | 1269.74821471 | Eh |
| Virial Ratio | 2.00408363 | |
| Dispersion correction | -0.021598412 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.91983 | 9.20141 | -0.71842 |
| y | 5.34370 | -6.22230 | -0.87860 |
| z | 3.66130 | -3.33973 | 0.32156 |
| μ [Debye] | 2.99831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93339869 | Eh |
| Final Single Point Energy | -1274.9549971 | |
| CPCM Dielectric | -0.04324664 | Eh |
| Nuclear Repulsion | 2425.75412978 | Eh |
| Dispersion correction | -0.021598412 | Eh |
Report data
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