GENERAL INFO
| Title: | tolpyralate_CONF892_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376044 |
| 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 | 1.781571 |
| S1 | C25 | 1.774460 |
| S1 | O4 | 1.464050 |
| S1 | O5 | 1.462165 |
| O2 | C26 | 1.435173 |
| O2 | C16 | 1.352961 |
| O3 | C27 | 1.418358 |
| O3 | C21 | 1.333469 |
| O6 | C18 | 1.222278 |
| O7 | C32 | 1.332788 |
| O7 | C27 | 1.419379 |
| O8 | C31 | 1.411674 |
| O8 | C29 | 1.408708 |
| O9 | C32 | 1.312746 |
| O9 | C33 | 1.432941 |
| O10 | C32 | 1.203594 |
| N11 | N12 | 1.346478 |
| N11 | C21 | 1.334632 |
| N11 | C23 | 1.453490 |
| N12 | C24 | 1.307811 |
| C13 | C14 | 1.397801 |
| C13 | C22 | 1.501324 |
| C13 | C16 | 1.399351 |
| C14 | C19 | 1.391061 |
| C14 | C18 | 1.498541 |
| C15 | C20 | 1.386063 |
| C15 | C16 | 1.393654 |
| C17 | C21 | 1.395214 |
| C17 | C24 | 1.412044 |
| C17 | C18 | 1.442226 |
| C19 | C20 | 1.380093 |
| C19 | H34 | 1.081668 |
| C20 | H35 | 1.080407 |
| C22 | H38 | 1.090752 |
| C22 | H37 | 1.089321 |
| C22 | H36 | 1.088065 |
| C23 | H40 | 1.087353 |
| C23 | H39 | 1.089724 |
| C23 | C28 | 1.515602 |
| C24 | H41 | 1.079455 |
| C25 | H43 | 1.086318 |
| C25 | H44 | 1.087716 |
| C25 | H42 | 1.090366 |
| C26 | H46 | 1.093072 |
| C26 | H45 | 1.093467 |
| C26 | C29 | 1.510045 |
| C27 | H47 | 1.089234 |
| C27 | C30 | 1.501208 |
| C28 | H50 | 1.088821 |
| C28 | H48 | 1.089050 |
| C28 | H49 | 1.089075 |
| C29 | H51 | 1.092603 |
| C29 | H52 | 1.097369 |
| C30 | H53 | 1.088473 |
| C30 | H55 | 1.088405 |
| C30 | H54 | 1.089647 |
| C31 | H56 | 1.089967 |
| C31 | H57 | 1.095768 |
| C31 | H58 | 1.093100 |
| C33 | H59 | 1.088966 |
| C33 | H61 | 1.085284 |
| C33 | H60 | 1.089303 |
Solvation input
| CPCM Dielectric | -0.06492249Eh |
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 | -2001.98449662 | Eh |
| Nuclear Repulsion | 3866.77121785 | Eh |
| Electronic Energy | -5868.75571446 | Eh |
| One Electron Energy | -10434.82060296 | Eh |
| Two Electron Energy | 4566.06488849 | Eh |
| Potential Energy | -3996.39000881 | Eh |
| Kinetic Energy | 1994.40551220 | Eh |
| Virial Ratio | 2.00380012 | |
| Dispersion correction | -0.037263298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.03290 | 5.92939 | -3.10350 |
| y | -4.47173 | 5.11151 | 0.63978 |
| z | -21.45004 | 19.28669 | -2.16335 |
| μ [Debye] | 9.75241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98449662 | Eh |
| Final Single Point Energy | -2002.02175991 | |
| CPCM Dielectric | -0.06492249 | Eh |
| Nuclear Repulsion | 3866.77121785 | Eh |
| Dispersion correction | -0.037263298 | Eh |
Report data
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