GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429252 |
| 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 | 1.346731 |
| O1 | C12 | 1.378282 |
| O2 | C23 | 1.431796 |
| O2 | C17 | 1.316393 |
| O3 | C17 | 1.208627 |
| O4 | C24 | 1.415612 |
| O4 | N7 | 1.366129 |
| O5 | C20 | 1.324064 |
| O5 | C25 | 1.424791 |
| O6 | C21 | 1.324315 |
| O6 | C26 | 1.425600 |
| N7 | C14 | 1.274885 |
| N8 | C20 | 1.327502 |
| N8 | C19 | 1.314810 |
| N9 | C21 | 1.328014 |
| N9 | C19 | 1.311734 |
| C10 | C14 | 1.482261 |
| C10 | C13 | 1.389849 |
| C10 | C11 | 1.402380 |
| C11 | C12 | 1.391133 |
| C11 | C17 | 1.488864 |
| C12 | C15 | 1.383166 |
| C13 | H27 | 1.081093 |
| C13 | C16 | 1.386625 |
| C14 | C18 | 1.497033 |
| C15 | C16 | 1.383038 |
| C15 | H28 | 1.081999 |
| C16 | H29 | 1.081403 |
| C18 | H32 | 1.087507 |
| C18 | H30 | 1.090050 |
| C18 | H31 | 1.092290 |
| C20 | C22 | 1.388778 |
| C21 | C22 | 1.385860 |
| C22 | H33 | 1.080171 |
| C23 | H35 | 1.089817 |
| C23 | H34 | 1.086191 |
| C23 | H36 | 1.090035 |
| C24 | H38 | 1.088389 |
| C24 | H37 | 1.092350 |
| C24 | H39 | 1.092539 |
| C25 | H41 | 1.086618 |
| C25 | H40 | 1.089799 |
| C25 | H42 | 1.089622 |
| C26 | H44 | 1.086609 |
| C26 | H43 | 1.089860 |
| C26 | H45 | 1.089674 |
Solvation input
| CPCM Dielectric | -0.04088488Eh |
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 | -1274.93348028 | Eh |
| Nuclear Repulsion | 2423.35172453 | Eh |
| Electronic Energy | -3698.28520482 | Eh |
| One Electron Energy | -6558.51235830 | Eh |
| Two Electron Energy | 2860.22715349 | Eh |
| Potential Energy | -2544.66782220 | Eh |
| Kinetic Energy | 1269.73434192 | Eh |
| Virial Ratio | 2.00409467 | |
| Dispersion correction | -0.021941033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.92988 | 9.60578 | 0.67590 |
| y | 5.37063 | -5.88375 | -0.51312 |
| z | -5.03382 | 3.55183 | -1.48199 |
| μ [Debye] | 4.34077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93348028 | Eh |
| Final Single Point Energy | -1274.95542132 | |
| CPCM Dielectric | -0.04088488 | Eh |
| Nuclear Repulsion | 2423.35172453 | Eh |
| Dispersion correction | -0.021941033 | Eh |
Report data
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