GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF85_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429354 |
| 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 | 1.375702 |
| O1 | C19 | 1.344992 |
| O2 | C23 | 1.431756 |
| O2 | C17 | 1.319230 |
| O3 | C17 | 1.207054 |
| O4 | C24 | 1.415336 |
| O4 | N7 | 1.364271 |
| O5 | C25 | 1.425425 |
| O5 | C20 | 1.323875 |
| O6 | C26 | 1.425847 |
| O6 | C21 | 1.324045 |
| N7 | C14 | 1.275563 |
| N8 | C19 | 1.314975 |
| N8 | C20 | 1.326798 |
| N9 | C21 | 1.329024 |
| N9 | C19 | 1.311430 |
| C10 | C13 | 1.390905 |
| C10 | C14 | 1.481749 |
| C10 | C11 | 1.401566 |
| C11 | C17 | 1.489729 |
| C11 | C12 | 1.388638 |
| C12 | C15 | 1.383708 |
| C13 | H27 | 1.080905 |
| C13 | C16 | 1.386574 |
| C14 | C18 | 1.496786 |
| C15 | H28 | 1.081655 |
| C15 | C16 | 1.383062 |
| C16 | H29 | 1.081419 |
| C18 | H30 | 1.091932 |
| C18 | H31 | 1.087284 |
| C18 | H32 | 1.091003 |
| C20 | C22 | 1.388735 |
| C21 | C22 | 1.385780 |
| C22 | H33 | 1.080438 |
| C23 | H35 | 1.085442 |
| C23 | H34 | 1.089450 |
| C23 | H36 | 1.089614 |
| C24 | H39 | 1.091804 |
| C24 | H37 | 1.088151 |
| C24 | H38 | 1.091923 |
| C25 | H42 | 1.089638 |
| C25 | H40 | 1.089622 |
| C25 | H41 | 1.086387 |
| C26 | H44 | 1.089511 |
| C26 | H45 | 1.088886 |
| C26 | H43 | 1.086071 |
Solvation input
| CPCM Dielectric | -0.04111350Eh |
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 | -1274.93361361 | Eh |
| Nuclear Repulsion | 2382.27219287 | Eh |
| Electronic Energy | -3657.20580648 | Eh |
| One Electron Energy | -6476.84931539 | Eh |
| Two Electron Energy | 2819.64350891 | Eh |
| Potential Energy | -2544.67494746 | Eh |
| Kinetic Energy | 1269.74133385 | Eh |
| Virial Ratio | 2.00408924 | |
| Dispersion correction | -0.020952357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.46269 | 13.49335 | -0.96933 |
| y | 1.29850 | -1.88852 | -0.59002 |
| z | -1.08000 | 1.46527 | 0.38527 |
| μ [Debye] | 3.04609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93361361 | Eh |
| Final Single Point Energy | -1274.95456597 | |
| CPCM Dielectric | -0.0411135 | Eh |
| Nuclear Repulsion | 2382.27219287 | Eh |
| Dispersion correction | -0.020952357 | Eh |
Report data
This HTML file
