GENERAL INFO
| Title: | tolpyralate_CONF1360_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376061 |
| 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 | 1.779286 |
| S1 | C25 | 1.774407 |
| S1 | O4 | 1.464214 |
| S1 | O5 | 1.462473 |
| O2 | C16 | 1.353385 |
| O2 | C26 | 1.435846 |
| O3 | C27 | 1.416413 |
| O3 | C21 | 1.335996 |
| O6 | C18 | 1.220193 |
| O7 | C32 | 1.327466 |
| O7 | C27 | 1.423269 |
| O8 | C29 | 1.410006 |
| O8 | C31 | 1.411754 |
| O9 | C33 | 1.432275 |
| O9 | C32 | 1.314020 |
| O10 | C32 | 1.204153 |
| N11 | N12 | 1.345020 |
| N11 | C21 | 1.334699 |
| N11 | C23 | 1.453602 |
| N12 | C24 | 1.307410 |
| C13 | C16 | 1.397454 |
| C13 | C14 | 1.396407 |
| C13 | C22 | 1.500466 |
| C14 | C19 | 1.387956 |
| C14 | C18 | 1.498959 |
| C15 | C16 | 1.394820 |
| C15 | C20 | 1.386527 |
| C17 | C24 | 1.412971 |
| C17 | C21 | 1.394311 |
| C17 | C18 | 1.444462 |
| C19 | C20 | 1.381560 |
| C19 | H34 | 1.081763 |
| C20 | H35 | 1.080344 |
| C22 | H36 | 1.091142 |
| C22 | H38 | 1.087659 |
| C22 | H37 | 1.088330 |
| C23 | H40 | 1.087244 |
| C23 | H39 | 1.088669 |
| C23 | C28 | 1.515654 |
| C24 | H41 | 1.079414 |
| C25 | H43 | 1.087901 |
| C25 | H44 | 1.090363 |
| C25 | H42 | 1.086190 |
| C26 | C29 | 1.508646 |
| C26 | H45 | 1.092202 |
| C26 | H46 | 1.093357 |
| C27 | H47 | 1.090566 |
| C27 | C30 | 1.500362 |
| C28 | H48 | 1.089305 |
| C28 | H49 | 1.088815 |
| C28 | H50 | 1.089284 |
| C29 | H52 | 1.092970 |
| C29 | H51 | 1.097253 |
| C30 | H55 | 1.089101 |
| C30 | H54 | 1.089738 |
| C30 | H53 | 1.088966 |
| C31 | H58 | 1.095887 |
| C31 | H56 | 1.089398 |
| C31 | H57 | 1.094795 |
| C33 | H59 | 1.085390 |
| C33 | H61 | 1.089292 |
| C33 | H60 | 1.089097 |
Solvation input
| CPCM Dielectric | -0.06856526Eh |
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 | -2001.98337594 | Eh |
| Nuclear Repulsion | 3964.32414194 | Eh |
| Electronic Energy | -5966.30751788 | Eh |
| One Electron Energy | -10628.95765582 | Eh |
| Two Electron Energy | 4662.65013795 | Eh |
| Potential Energy | -3996.40701982 | Eh |
| Kinetic Energy | 1994.42364389 | Eh |
| Virial Ratio | 2.00379043 | |
| Dispersion correction | -0.039176812 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.67701 | 12.60796 | -3.06904 |
| y | -10.85687 | 9.63266 | -1.22421 |
| z | -22.75468 | 20.53904 | -2.21564 |
| μ [Debye] | 10.11201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98337594 | Eh |
| Final Single Point Energy | -2002.02255275 | |
| CPCM Dielectric | -0.06856526 | Eh |
| Nuclear Repulsion | 3964.32414194 | Eh |
| Dispersion correction | -0.039176812 | Eh |
Report data
This HTML file
