GENERAL INFO
| Title: | tolpyralate_CONF1010_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376197 |
| 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 | 1.455200 |
| S1 | O5 | 1.455183 |
| S1 | C15 | 1.786553 |
| S1 | C25 | 1.786329 |
| O2 | C16 | 1.351999 |
| O2 | C26 | 1.424981 |
| O3 | C27 | 1.413161 |
| O3 | C21 | 1.333402 |
| O6 | C18 | 1.213452 |
| O7 | C27 | 1.418221 |
| O7 | C32 | 1.333322 |
| O8 | C31 | 1.396576 |
| O8 | C29 | 1.398389 |
| O9 | C32 | 1.318716 |
| O9 | C33 | 1.422521 |
| O10 | C32 | 1.197576 |
| N11 | C23 | 1.448861 |
| N11 | C21 | 1.338796 |
| N11 | N12 | 1.342144 |
| N12 | C24 | 1.308111 |
| C13 | C16 | 1.397522 |
| C13 | C22 | 1.502786 |
| C13 | C14 | 1.396380 |
| C14 | C19 | 1.388530 |
| C14 | C18 | 1.501886 |
| C15 | C16 | 1.393693 |
| C15 | C20 | 1.385455 |
| C17 | C21 | 1.389094 |
| C17 | C24 | 1.412896 |
| C17 | C18 | 1.449685 |
| C19 | C20 | 1.382173 |
| C19 | H34 | 1.081907 |
| C20 | H35 | 1.081000 |
| C22 | H37 | 1.088323 |
| C22 | H38 | 1.091327 |
| C22 | H36 | 1.088001 |
| C23 | C28 | 1.518552 |
| C23 | H39 | 1.088633 |
| C23 | H40 | 1.088730 |
| C24 | H41 | 1.079634 |
| C25 | H42 | 1.087349 |
| C25 | H44 | 1.086129 |
| C25 | H43 | 1.089655 |
| C26 | H46 | 1.095128 |
| C26 | H45 | 1.092414 |
| C26 | C29 | 1.503754 |
| C27 | C30 | 1.502927 |
| C27 | H47 | 1.090429 |
| C28 | H50 | 1.089539 |
| C28 | H49 | 1.089682 |
| C28 | H48 | 1.088955 |
| C29 | H51 | 1.101182 |
| C29 | H52 | 1.099482 |
| C30 | H55 | 1.088160 |
| C30 | H54 | 1.089556 |
| C30 | H53 | 1.088629 |
| C31 | H58 | 1.097799 |
| C31 | H57 | 1.098338 |
| C31 | H56 | 1.089241 |
| C33 | H59 | 1.090085 |
| C33 | H61 | 1.085994 |
| C33 | H60 | 1.089868 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95425689 | Eh |
| Nuclear Repulsion | 3860.74706032 | Eh |
| Electronic Energy | -5862.70131721 | Eh |
| One Electron Energy | -10422.69257898 | Eh |
| Two Electron Energy | 4559.99126177 | Eh |
| Potential Energy | -3996.50053657 | Eh |
| Kinetic Energy | 1994.54627968 | Eh |
| Virial Ratio | 2.00371412 | |
| Dispersion correction | -0.035750221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.91639 | 5.81941 | -2.09698 |
| y | -4.78284 | 4.86369 | 0.08085 |
| z | -18.83875 | 17.19476 | -1.64399 |
| μ [Debye] | 6.77597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95425689 | Eh |
| Final Single Point Energy | -2001.99000711 | |
| Nuclear Repulsion | 3860.74706032 | Eh |
| Dispersion correction | -0.035750221 | Eh |
Report data
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