GENERAL INFO
| Title: | tolpyralate_CONF27_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376165 |
| 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 | O5 | 1.457599 |
| S1 | C15 | 1.786066 |
| S1 | C25 | 1.785495 |
| S1 | O4 | 1.454923 |
| O2 | C16 | 1.357776 |
| O2 | C26 | 1.430247 |
| O3 | C21 | 1.333775 |
| O3 | C27 | 1.411708 |
| O6 | C18 | 1.213868 |
| O7 | C27 | 1.419627 |
| O7 | C32 | 1.332424 |
| O8 | C31 | 1.405339 |
| O8 | C29 | 1.398516 |
| O9 | C33 | 1.422120 |
| O9 | C32 | 1.321016 |
| O10 | C32 | 1.197028 |
| N11 | C21 | 1.338034 |
| N11 | C23 | 1.448718 |
| N11 | N12 | 1.342444 |
| N12 | C24 | 1.308037 |
| C13 | C16 | 1.400613 |
| C13 | C22 | 1.502169 |
| C13 | C14 | 1.393436 |
| C14 | C19 | 1.388527 |
| C14 | C18 | 1.501750 |
| C15 | C16 | 1.397709 |
| C15 | C20 | 1.388192 |
| C17 | C24 | 1.414266 |
| C17 | C21 | 1.391013 |
| C17 | C18 | 1.449399 |
| C19 | C20 | 1.378282 |
| C19 | H34 | 1.081685 |
| C20 | H35 | 1.080672 |
| C22 | H37 | 1.087521 |
| C22 | H38 | 1.090754 |
| C22 | H36 | 1.088219 |
| C23 | H40 | 1.088035 |
| C23 | H39 | 1.090304 |
| C23 | C28 | 1.517937 |
| C24 | H41 | 1.080064 |
| C25 | H44 | 1.085952 |
| C25 | H43 | 1.089468 |
| C25 | H42 | 1.087319 |
| C26 | H45 | 1.091583 |
| C26 | H46 | 1.088955 |
| C26 | C29 | 1.516477 |
| C27 | C30 | 1.503730 |
| C27 | H47 | 1.089710 |
| C28 | H50 | 1.088950 |
| C28 | H48 | 1.088919 |
| C28 | H49 | 1.089667 |
| C29 | H51 | 1.102543 |
| C29 | H52 | 1.091196 |
| C30 | H53 | 1.088308 |
| C30 | H54 | 1.088694 |
| C30 | H55 | 1.089598 |
| C31 | H58 | 1.097270 |
| C31 | H56 | 1.088617 |
| C31 | H57 | 1.093835 |
| C33 | H61 | 1.089798 |
| C33 | H60 | 1.090020 |
| C33 | H59 | 1.086078 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94960558 | Eh |
| Nuclear Repulsion | 3973.70043305 | Eh |
| Electronic Energy | -5975.65003864 | Eh |
| One Electron Energy | -10648.87255635 | Eh |
| Two Electron Energy | 4673.22251771 | Eh |
| Potential Energy | -3996.48882600 | Eh |
| Kinetic Energy | 1994.53922041 | Eh |
| Virial Ratio | 2.00371534 | |
| Dispersion correction | -0.039748164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.89581 | 9.97366 | -1.92214 |
| y | -8.77179 | 8.79506 | 0.02327 |
| z | -15.50540 | 13.81563 | -1.68977 |
| μ [Debye] | 6.50547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94960558 | Eh |
| Final Single Point Energy | -2001.98935375 | |
| Nuclear Repulsion | 3973.70043305 | Eh |
| Dispersion correction | -0.039748164 | Eh |
Report data
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