GENERAL INFO
| Title: | tolpyralate_CONF774_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376141 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H28N2O9S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O4 | 1.454696 |
| S1 | O5 | 1.454976 |
| S1 | C15 | 1.787116 |
| S1 | C25 | 1.786554 |
| O2 | C26 | 1.427705 |
| O2 | C16 | 1.353862 |
| O3 | C27 | 1.412154 |
| O3 | C21 | 1.332880 |
| O6 | C18 | 1.213693 |
| O7 | C27 | 1.418703 |
| O7 | C32 | 1.333264 |
| O8 | C31 | 1.403410 |
| O8 | C29 | 1.399771 |
| O9 | C32 | 1.318495 |
| O9 | C33 | 1.422771 |
| O10 | C32 | 1.197899 |
| N11 | C21 | 1.338062 |
| N11 | N12 | 1.341965 |
| N11 | C23 | 1.449130 |
| N12 | C24 | 1.307988 |
| C13 | C16 | 1.397767 |
| C13 | C22 | 1.502646 |
| C13 | C14 | 1.396514 |
| C14 | C19 | 1.389045 |
| C14 | C18 | 1.502076 |
| C15 | C20 | 1.385800 |
| C15 | C16 | 1.393220 |
| C17 | C24 | 1.413005 |
| C17 | C21 | 1.389820 |
| C17 | C18 | 1.449451 |
| C19 | C20 | 1.381585 |
| C19 | H34 | 1.081815 |
| C20 | H35 | 1.081001 |
| C22 | H38 | 1.088615 |
| C22 | H36 | 1.091421 |
| C22 | H37 | 1.087376 |
| C23 | H40 | 1.088757 |
| C23 | H39 | 1.088670 |
| C23 | C28 | 1.518463 |
| C24 | H41 | 1.079632 |
| C25 | H44 | 1.087354 |
| C25 | H43 | 1.086037 |
| C25 | H42 | 1.089595 |
| C26 | H46 | 1.094917 |
| C26 | H45 | 1.092358 |
| C26 | C29 | 1.520950 |
| C27 | H47 | 1.090238 |
| C27 | C30 | 1.503156 |
| C28 | H50 | 1.088877 |
| C28 | H49 | 1.089414 |
| C28 | H48 | 1.089620 |
| C29 | H52 | 1.093217 |
| C29 | H51 | 1.097936 |
| C30 | H54 | 1.088547 |
| C30 | H53 | 1.088153 |
| C30 | H55 | 1.089557 |
| C31 | H56 | 1.096347 |
| C31 | H57 | 1.089243 |
| C31 | H58 | 1.095643 |
| C33 | H61 | 1.090020 |
| C33 | H60 | 1.086048 |
| C33 | H59 | 1.089825 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95204491 | Eh |
| Nuclear Repulsion | 3851.94527778 | Eh |
| Electronic Energy | -5853.89732268 | Eh |
| One Electron Energy | -10404.69320930 | Eh |
| Two Electron Energy | 4550.79588661 | Eh |
| Potential Energy | -3996.48592295 | Eh |
| Kinetic Energy | 1994.53387804 | Eh |
| Virial Ratio | 2.00371925 | |
| Dispersion correction | -0.036174555 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.24123 | 5.00137 | -2.23986 |
| y | -8.27197 | 8.71556 | 0.44359 |
| z | -14.02070 | 12.93193 | -1.08877 |
| μ [Debye] | 6.42987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95204491 | Eh |
| Final Single Point Energy | -2001.98821946 | |
| Nuclear Repulsion | 3851.94527778 | Eh |
| Dispersion correction | -0.036174555 | Eh |
Report data
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