GENERAL INFO
| Title: | tolpyralate_CONF1294_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376178 |
| 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 | C15 | 1.782790 |
| S1 | O5 | 1.455253 |
| S1 | C25 | 1.786892 |
| S1 | O4 | 1.455313 |
| O2 | C16 | 1.352293 |
| O2 | C26 | 1.426834 |
| O3 | C21 | 1.333176 |
| O3 | C27 | 1.414139 |
| O6 | C18 | 1.212903 |
| O7 | C32 | 1.333762 |
| O7 | C27 | 1.418416 |
| O8 | C29 | 1.398872 |
| O8 | C31 | 1.396433 |
| O9 | C33 | 1.422659 |
| O9 | C32 | 1.320002 |
| O10 | C32 | 1.196686 |
| N11 | N12 | 1.340873 |
| N11 | C23 | 1.449765 |
| N11 | C21 | 1.339137 |
| N12 | C24 | 1.307242 |
| C13 | C16 | 1.397119 |
| C13 | C22 | 1.501199 |
| C13 | C14 | 1.395896 |
| C14 | C19 | 1.388887 |
| C14 | C18 | 1.500424 |
| C15 | C16 | 1.394292 |
| C15 | C20 | 1.384605 |
| C17 | C21 | 1.392212 |
| C17 | C18 | 1.450703 |
| C17 | C24 | 1.413573 |
| C19 | H34 | 1.082397 |
| C19 | C20 | 1.381523 |
| C20 | H35 | 1.080884 |
| C22 | H37 | 1.088584 |
| C22 | H38 | 1.091106 |
| C22 | H36 | 1.088226 |
| C23 | H40 | 1.087629 |
| C23 | H39 | 1.090300 |
| C23 | C28 | 1.518132 |
| C24 | H41 | 1.079016 |
| C25 | H44 | 1.087373 |
| C25 | H42 | 1.085813 |
| C25 | H43 | 1.089667 |
| C26 | H46 | 1.092246 |
| C26 | C29 | 1.505456 |
| C26 | H45 | 1.094697 |
| C27 | H47 | 1.089781 |
| C27 | C30 | 1.504471 |
| C28 | H50 | 1.089589 |
| C28 | H49 | 1.088987 |
| C28 | H48 | 1.088321 |
| C29 | H52 | 1.101470 |
| C29 | H51 | 1.098170 |
| C30 | H54 | 1.088602 |
| C30 | H55 | 1.089626 |
| C30 | H53 | 1.088478 |
| C31 | H57 | 1.089423 |
| C31 | H58 | 1.098011 |
| C31 | H56 | 1.098372 |
| C33 | H60 | 1.089867 |
| C33 | H59 | 1.089827 |
| C33 | H61 | 1.086024 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95482130 | Eh |
| Nuclear Repulsion | 3845.07837369 | Eh |
| Electronic Energy | -5847.03319499 | Eh |
| One Electron Energy | -10391.45795470 | Eh |
| Two Electron Energy | 4544.42475970 | Eh |
| Potential Energy | -3996.50472738 | Eh |
| Kinetic Energy | 1994.54990608 | Eh |
| Virial Ratio | 2.00371257 | |
| Dispersion correction | -0.035599540 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.23004 | 3.03920 | -2.19084 |
| y | -3.40475 | 2.79436 | -0.61039 |
| z | -21.33276 | 19.80600 | -1.52676 |
| μ [Debye] | 6.96254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9548213 | Eh |
| Final Single Point Energy | -2001.99042084 | |
| Nuclear Repulsion | 3845.07837369 | Eh |
| Dispersion correction | -0.035599540 | Eh |
Report data
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