GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429361 |
| 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 | 1.344694 |
| O1 | C12 | 1.375611 |
| O2 | C17 | 1.316340 |
| O2 | C23 | 1.431379 |
| O3 | C17 | 1.208246 |
| O4 | C24 | 1.415682 |
| O4 | N7 | 1.365166 |
| O5 | C20 | 1.323762 |
| O5 | C25 | 1.424806 |
| O6 | C21 | 1.323024 |
| O6 | C26 | 1.426437 |
| N7 | C14 | 1.275210 |
| N8 | C20 | 1.327058 |
| N8 | C19 | 1.315370 |
| N9 | C19 | 1.311747 |
| N9 | C21 | 1.329673 |
| C10 | C13 | 1.390118 |
| C10 | C14 | 1.481973 |
| C10 | C11 | 1.401648 |
| C11 | C17 | 1.490149 |
| C11 | C12 | 1.389970 |
| C12 | C15 | 1.384026 |
| C13 | C16 | 1.387189 |
| C13 | H27 | 1.081192 |
| C14 | C18 | 1.497261 |
| C15 | H28 | 1.082087 |
| C15 | C16 | 1.383376 |
| C16 | H29 | 1.081681 |
| C18 | H31 | 1.087492 |
| C18 | H30 | 1.092183 |
| C18 | H32 | 1.090364 |
| C20 | C22 | 1.388657 |
| C21 | C22 | 1.385826 |
| C22 | H33 | 1.080234 |
| C23 | H36 | 1.085435 |
| C23 | H35 | 1.089424 |
| C23 | H34 | 1.089276 |
| C24 | H38 | 1.092004 |
| C24 | H39 | 1.088358 |
| C24 | H37 | 1.092149 |
| C25 | H41 | 1.089447 |
| C25 | H42 | 1.086616 |
| C25 | H40 | 1.089633 |
| C26 | H45 | 1.086493 |
| C26 | H43 | 1.089619 |
| C26 | H44 | 1.089629 |
Solvation input
| CPCM Dielectric | -0.04162582Eh |
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 | -1274.93316542 | Eh |
| Nuclear Repulsion | 2403.71231704 | Eh |
| Electronic Energy | -3678.64548246 | Eh |
| One Electron Energy | -6519.59378611 | Eh |
| Two Electron Energy | 2840.94830365 | Eh |
| Potential Energy | -2544.66801903 | Eh |
| Kinetic Energy | 1269.73485362 | Eh |
| Virial Ratio | 2.00409401 | |
| Dispersion correction | -0.021086447 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.54059 | 9.46905 | -0.07154 |
| y | 5.65443 | -6.49903 | -0.84460 |
| z | 2.38137 | -2.73980 | -0.35843 |
| μ [Debye] | 2.33920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93316542 | Eh |
| Final Single Point Energy | -1274.95425187 | |
| CPCM Dielectric | -0.04162582 | Eh |
| Nuclear Repulsion | 2403.71231704 | Eh |
| Dispersion correction | -0.021086447 | Eh |
Report data
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