GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429265 |
| 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 | 1.380876 |
| O1 | C19 | 1.347779 |
| O2 | C23 | 1.430403 |
| O2 | C17 | 1.319249 |
| O3 | C17 | 1.205697 |
| O4 | N7 | 1.358437 |
| O4 | C24 | 1.417820 |
| O5 | C20 | 1.323915 |
| O5 | C25 | 1.425577 |
| O6 | C21 | 1.324277 |
| O6 | C26 | 1.426284 |
| N7 | C14 | 1.274970 |
| N8 | C20 | 1.327345 |
| N8 | C19 | 1.314921 |
| N9 | C21 | 1.328883 |
| N9 | C19 | 1.311281 |
| C10 | C13 | 1.391985 |
| C10 | C14 | 1.476806 |
| C10 | C11 | 1.399561 |
| C11 | C12 | 1.384594 |
| C11 | C17 | 1.496207 |
| C12 | C15 | 1.382826 |
| C13 | C16 | 1.386985 |
| C13 | H27 | 1.081652 |
| C14 | C18 | 1.493622 |
| C15 | H28 | 1.081804 |
| C15 | C16 | 1.384288 |
| C16 | H29 | 1.081273 |
| C18 | H31 | 1.092138 |
| C18 | H32 | 1.088164 |
| C18 | H30 | 1.087620 |
| C20 | C22 | 1.388882 |
| C21 | C22 | 1.385866 |
| C22 | H33 | 1.080186 |
| C23 | H34 | 1.090475 |
| C23 | H36 | 1.089468 |
| C23 | H35 | 1.085808 |
| C24 | H38 | 1.092304 |
| C24 | H39 | 1.091797 |
| C24 | H37 | 1.088194 |
| C25 | H40 | 1.089543 |
| C25 | H41 | 1.089708 |
| C25 | H42 | 1.086584 |
| C26 | H45 | 1.089633 |
| C26 | H43 | 1.089691 |
| C26 | H44 | 1.086634 |
Solvation input
| CPCM Dielectric | -0.04248194Eh |
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 | -1274.93348130 | Eh |
| Nuclear Repulsion | 2448.22605191 | Eh |
| Electronic Energy | -3723.15953321 | Eh |
| One Electron Energy | -6608.99153018 | Eh |
| Two Electron Energy | 2885.83199697 | Eh |
| Potential Energy | -2544.68640854 | Eh |
| Kinetic Energy | 1269.75292724 | Eh |
| Virial Ratio | 2.00407997 | |
| Dispersion correction | -0.022400729 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.36340 | 9.27714 | -0.08627 |
| y | 3.81237 | -4.81753 | -1.00516 |
| z | -5.70649 | 4.44669 | -1.25979 |
| μ [Debye] | 4.10236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9334813 | Eh |
| Final Single Point Energy | -1274.95588203 | |
| CPCM Dielectric | -0.04248194 | Eh |
| Nuclear Repulsion | 2448.22605191 | Eh |
| Dispersion correction | -0.022400729 | Eh |
Report data
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