GENERAL INFO
| Title: | tolpyralate_CONF1156_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376065 |
| 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 | 1.782274 |
| S1 | C25 | 1.773602 |
| S1 | O4 | 1.464405 |
| S1 | O5 | 1.462395 |
| O2 | C16 | 1.354145 |
| O2 | C26 | 1.435683 |
| O3 | C27 | 1.418398 |
| O3 | C21 | 1.334108 |
| O6 | C18 | 1.221871 |
| O7 | C27 | 1.419409 |
| O7 | C32 | 1.332203 |
| O8 | C29 | 1.407624 |
| O8 | C31 | 1.408684 |
| O9 | C32 | 1.312000 |
| O9 | C33 | 1.432171 |
| O10 | C32 | 1.203843 |
| N11 | C21 | 1.333687 |
| N11 | C23 | 1.453840 |
| N11 | N12 | 1.346012 |
| N12 | C24 | 1.308547 |
| C13 | C16 | 1.400063 |
| C13 | C14 | 1.397485 |
| C13 | C22 | 1.501691 |
| C14 | C19 | 1.391146 |
| C14 | C18 | 1.498893 |
| C15 | C16 | 1.393169 |
| C15 | C20 | 1.386796 |
| C17 | C21 | 1.393923 |
| C17 | C24 | 1.412176 |
| C17 | C18 | 1.443227 |
| C19 | C20 | 1.380398 |
| C19 | H34 | 1.081768 |
| C20 | H35 | 1.080417 |
| C22 | H36 | 1.090945 |
| C22 | H38 | 1.088399 |
| C22 | H37 | 1.087788 |
| C23 | H40 | 1.087887 |
| C23 | H39 | 1.088231 |
| C23 | C28 | 1.515743 |
| C24 | H41 | 1.079423 |
| C25 | H44 | 1.086055 |
| C25 | H43 | 1.090377 |
| C25 | H42 | 1.087745 |
| C26 | C29 | 1.501344 |
| C26 | H45 | 1.091660 |
| C26 | H46 | 1.093307 |
| C27 | H47 | 1.090259 |
| C27 | C30 | 1.501130 |
| C28 | H49 | 1.089519 |
| C28 | H48 | 1.089635 |
| C28 | H50 | 1.089496 |
| C29 | H52 | 1.098801 |
| C29 | H51 | 1.098201 |
| C30 | H53 | 1.088474 |
| C30 | H55 | 1.088490 |
| C30 | H54 | 1.089897 |
| C31 | H57 | 1.096036 |
| C31 | H56 | 1.089351 |
| C31 | H58 | 1.095854 |
| C33 | H60 | 1.088992 |
| C33 | H61 | 1.085384 |
| C33 | H59 | 1.088917 |
Solvation input
| CPCM Dielectric | -0.06604067Eh |
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 | -2001.98678449 | Eh |
| Nuclear Repulsion | 3855.40652169 | Eh |
| Electronic Energy | -5857.39330617 | Eh |
| One Electron Energy | -10413.13800040 | Eh |
| Two Electron Energy | 4555.74469423 | Eh |
| Potential Energy | -3996.39542010 | Eh |
| Kinetic Energy | 1994.40863561 | Eh |
| Virial Ratio | 2.00379970 | |
| Dispersion correction | -0.035471749 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.71600 | 7.94015 | -2.77585 |
| y | -7.62872 | 7.42208 | -0.20664 |
| z | -20.44178 | 17.46936 | -2.97242 |
| μ [Debye] | 10.35087 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98678449 | Eh |
| Final Single Point Energy | -2002.02225623 | |
| CPCM Dielectric | -0.06604067 | Eh |
| Nuclear Repulsion | 3855.40652169 | Eh |
| Dispersion correction | -0.035471749 | Eh |
Report data
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