GENERAL INFO
| Title: | tolpyralate_CONF859_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376139 |
| 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 | 1.454167 |
| S1 | C15 | 1.786947 |
| S1 | O5 | 1.455047 |
| S1 | C25 | 1.786078 |
| O2 | C16 | 1.353740 |
| O2 | C26 | 1.431108 |
| O3 | C21 | 1.333712 |
| O3 | C27 | 1.415943 |
| O6 | C18 | 1.212914 |
| O7 | C27 | 1.417428 |
| O7 | C32 | 1.335110 |
| O8 | C29 | 1.399224 |
| O8 | C31 | 1.400343 |
| O9 | C32 | 1.318408 |
| O9 | C33 | 1.422790 |
| O10 | C32 | 1.196985 |
| N11 | C23 | 1.449163 |
| N11 | N12 | 1.340880 |
| N11 | C21 | 1.338913 |
| N12 | C24 | 1.308185 |
| C13 | C22 | 1.501586 |
| C13 | C16 | 1.397011 |
| C13 | C14 | 1.396300 |
| C14 | C19 | 1.388752 |
| C14 | C18 | 1.500491 |
| C15 | C20 | 1.385082 |
| C15 | C16 | 1.394520 |
| C17 | C18 | 1.450717 |
| C17 | C21 | 1.390789 |
| C17 | C24 | 1.413513 |
| C19 | H34 | 1.082516 |
| C19 | C20 | 1.382217 |
| C20 | H35 | 1.080898 |
| C22 | H38 | 1.089070 |
| C22 | H36 | 1.090688 |
| C22 | H37 | 1.087928 |
| C23 | C28 | 1.518069 |
| C23 | H40 | 1.088808 |
| C23 | H39 | 1.088075 |
| C24 | H41 | 1.079032 |
| C25 | H43 | 1.087272 |
| C25 | H44 | 1.086152 |
| C25 | H42 | 1.089712 |
| C26 | H45 | 1.094988 |
| C26 | C29 | 1.512327 |
| C26 | H46 | 1.092859 |
| C27 | H47 | 1.090158 |
| C27 | C30 | 1.503981 |
| C28 | H50 | 1.089376 |
| C28 | H49 | 1.089620 |
| C28 | H48 | 1.088943 |
| C29 | H52 | 1.092976 |
| C29 | H51 | 1.098702 |
| C30 | H55 | 1.089540 |
| C30 | H54 | 1.088527 |
| C30 | H53 | 1.088264 |
| C31 | H56 | 1.090129 |
| C31 | H57 | 1.094335 |
| C31 | H58 | 1.097994 |
| C33 | H61 | 1.089787 |
| C33 | H59 | 1.089984 |
| C33 | H60 | 1.086105 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95280846 | Eh |
| Nuclear Repulsion | 3858.61773140 | Eh |
| Electronic Energy | -5860.57053985 | Eh |
| One Electron Energy | -10418.05105060 | Eh |
| Two Electron Energy | 4557.48051075 | Eh |
| Potential Energy | -3996.49752113 | Eh |
| Kinetic Energy | 1994.54471267 | Eh |
| Virial Ratio | 2.00371418 | |
| Dispersion correction | -0.036364780 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.48749 | 5.79235 | -2.69514 |
| y | -2.33351 | 1.45261 | -0.88090 |
| z | -14.81762 | 13.69735 | -1.12027 |
| μ [Debye] | 7.74927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95280846 | Eh |
| Final Single Point Energy | -2001.98917324 | |
| Nuclear Repulsion | 3858.6177314 | Eh |
| Dispersion correction | -0.036364780 | Eh |
Report data
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