GENERAL INFO
| Title: | tolpyralate_CONF1060_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376071 |
| 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 | 1.463969 |
| S1 | O5 | 1.462482 |
| S1 | C15 | 1.781619 |
| S1 | C25 | 1.773662 |
| O2 | C16 | 1.351812 |
| O2 | C26 | 1.433818 |
| O3 | C27 | 1.420041 |
| O3 | C21 | 1.334598 |
| O6 | C18 | 1.220234 |
| O7 | C27 | 1.419694 |
| O7 | C32 | 1.332466 |
| O8 | C29 | 1.409785 |
| O8 | C31 | 1.411283 |
| O9 | C32 | 1.312378 |
| O9 | C33 | 1.432031 |
| O10 | C32 | 1.203625 |
| N11 | C21 | 1.334024 |
| N11 | N12 | 1.345299 |
| N11 | C23 | 1.453874 |
| N12 | C24 | 1.309444 |
| C13 | C16 | 1.398030 |
| C13 | C22 | 1.501412 |
| C13 | C14 | 1.395981 |
| C14 | C19 | 1.388644 |
| C14 | C18 | 1.499241 |
| C15 | C16 | 1.394766 |
| C15 | C20 | 1.386552 |
| C17 | C18 | 1.443532 |
| C17 | C24 | 1.411298 |
| C17 | C21 | 1.392264 |
| C19 | C20 | 1.382262 |
| C19 | H34 | 1.081968 |
| C20 | H35 | 1.080582 |
| C22 | H37 | 1.088407 |
| C22 | H38 | 1.091256 |
| C22 | H36 | 1.088945 |
| C23 | H39 | 1.088034 |
| C23 | H40 | 1.087790 |
| C23 | C28 | 1.515957 |
| C24 | H41 | 1.079413 |
| C25 | H44 | 1.087983 |
| C25 | H43 | 1.086585 |
| C25 | H42 | 1.090491 |
| C26 | H46 | 1.092875 |
| C26 | H45 | 1.092398 |
| C26 | C29 | 1.508498 |
| C27 | C30 | 1.501062 |
| C27 | H47 | 1.091407 |
| C28 | H48 | 1.089538 |
| C28 | H50 | 1.089804 |
| C28 | H49 | 1.089481 |
| C29 | H52 | 1.092691 |
| C29 | H51 | 1.097307 |
| C30 | H54 | 1.088373 |
| C30 | H53 | 1.089755 |
| C30 | H55 | 1.088508 |
| C31 | H57 | 1.094496 |
| C31 | H58 | 1.095806 |
| C31 | H56 | 1.089504 |
| C33 | H59 | 1.089163 |
| C33 | H60 | 1.089046 |
| C33 | H61 | 1.085497 |
Solvation input
| CPCM Dielectric | -0.06902505Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.98535820 | Eh |
| Nuclear Repulsion | 3891.97618616 | Eh |
| Electronic Energy | -5893.96154436 | Eh |
| One Electron Energy | -10485.45061796 | Eh |
| Two Electron Energy | 4591.48907360 | Eh |
| Potential Energy | -3996.40097434 | Eh |
| Kinetic Energy | 1994.41561614 | Eh |
| Virial Ratio | 2.00379547 | |
| Dispersion correction | -0.037010030 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.84160 | 11.15323 | -3.68836 |
| y | -4.67078 | 4.50176 | -0.16903 |
| z | -18.62173 | 16.28708 | -2.33465 |
| μ [Debye] | 11.10366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9853582 | Eh |
| Final Single Point Energy | -2002.02236823 | |
| CPCM Dielectric | -0.06902505 | Eh |
| Nuclear Repulsion | 3891.97618616 | Eh |
| Dispersion correction | -0.037010030 | Eh |
Report data
This HTML file
