GENERAL INFO
| Title: | tolpyralate_CONF667_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376055 |
| 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 | 1.781664 |
| S1 | C25 | 1.774112 |
| S1 | O4 | 1.463767 |
| S1 | O5 | 1.462746 |
| O2 | C16 | 1.354743 |
| O2 | C26 | 1.431908 |
| O3 | C27 | 1.417735 |
| O3 | C21 | 1.332810 |
| O6 | C18 | 1.222001 |
| O7 | C27 | 1.419312 |
| O7 | C32 | 1.332640 |
| O8 | C31 | 1.412400 |
| O8 | C29 | 1.407674 |
| O9 | C32 | 1.312981 |
| O9 | C33 | 1.432371 |
| O10 | C32 | 1.203340 |
| N11 | N12 | 1.346362 |
| N11 | C21 | 1.334393 |
| N11 | C23 | 1.453440 |
| N12 | C24 | 1.307307 |
| C13 | C22 | 1.501265 |
| C13 | C14 | 1.397489 |
| C13 | C16 | 1.398427 |
| C14 | C19 | 1.390486 |
| C14 | C18 | 1.498946 |
| C15 | C20 | 1.386146 |
| C15 | C16 | 1.393435 |
| C17 | C21 | 1.395729 |
| C17 | C24 | 1.412522 |
| C17 | C18 | 1.442651 |
| C19 | C20 | 1.380427 |
| C19 | H34 | 1.081729 |
| C20 | H35 | 1.080388 |
| C22 | H36 | 1.088922 |
| C22 | H37 | 1.090557 |
| C22 | H38 | 1.088171 |
| C23 | H40 | 1.086781 |
| C23 | H39 | 1.088994 |
| C23 | C28 | 1.515471 |
| C24 | H41 | 1.079369 |
| C25 | H44 | 1.085801 |
| C25 | H42 | 1.087855 |
| C25 | H43 | 1.090348 |
| C26 | H46 | 1.092915 |
| C26 | H45 | 1.092626 |
| C26 | C29 | 1.520447 |
| C27 | C30 | 1.501503 |
| C27 | H47 | 1.089184 |
| C28 | H48 | 1.088807 |
| C28 | H49 | 1.088788 |
| C28 | H50 | 1.089164 |
| C29 | H52 | 1.092418 |
| C29 | H51 | 1.097433 |
| C30 | H53 | 1.088520 |
| C30 | H54 | 1.088497 |
| C30 | H55 | 1.089784 |
| C31 | H56 | 1.095646 |
| C31 | H57 | 1.089590 |
| C31 | H58 | 1.094152 |
| C33 | H61 | 1.088633 |
| C33 | H60 | 1.084992 |
| C33 | H59 | 1.088834 |
Solvation input
| CPCM Dielectric | -0.06379723Eh |
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 | -2001.98378911 | Eh |
| Nuclear Repulsion | 3848.23670745 | Eh |
| Electronic Energy | -5850.22049656 | Eh |
| One Electron Energy | -10397.84142161 | Eh |
| Two Electron Energy | 4547.62092505 | Eh |
| Potential Energy | -3996.39130000 | Eh |
| Kinetic Energy | 1994.40751089 | Eh |
| Virial Ratio | 2.00379876 | |
| Dispersion correction | -0.036399945 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.18686 | 5.15913 | -3.02773 |
| y | -10.40038 | 10.81164 | 0.41126 |
| z | -18.66206 | 16.71655 | -1.94551 |
| μ [Debye] | 9.20723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98378911 | Eh |
| Final Single Point Energy | -2002.02018905 | |
| CPCM Dielectric | -0.06379723 | Eh |
| Nuclear Repulsion | 3848.23670745 | Eh |
| Dispersion correction | -0.036399945 | Eh |
Report data
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