GENERAL INFO
| Title: | tolpyralate_CONF227_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376058 |
| 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 | 1.464997 |
| S1 | O5 | 1.463546 |
| S1 | C15 | 1.780010 |
| S1 | C25 | 1.773045 |
| O2 | C16 | 1.351416 |
| O2 | C26 | 1.433903 |
| O3 | C21 | 1.334642 |
| O3 | C27 | 1.419966 |
| O6 | C18 | 1.220883 |
| O7 | C27 | 1.418903 |
| O7 | C32 | 1.333073 |
| O8 | C31 | 1.411290 |
| O8 | C29 | 1.409162 |
| O9 | C32 | 1.311946 |
| O9 | C33 | 1.431723 |
| O10 | C32 | 1.203538 |
| N11 | C21 | 1.333770 |
| N11 | C23 | 1.454045 |
| N11 | N12 | 1.345995 |
| N12 | C24 | 1.308994 |
| C13 | C16 | 1.398808 |
| C13 | C22 | 1.502257 |
| C13 | C14 | 1.396296 |
| C14 | C19 | 1.388447 |
| C14 | C18 | 1.498649 |
| C15 | C20 | 1.385635 |
| C15 | C16 | 1.394923 |
| C17 | C21 | 1.392942 |
| C17 | C24 | 1.411650 |
| C17 | C18 | 1.441329 |
| C19 | C20 | 1.381592 |
| C19 | H34 | 1.081931 |
| C20 | H35 | 1.080450 |
| C22 | H38 | 1.089350 |
| C22 | H36 | 1.088729 |
| C22 | H37 | 1.091564 |
| C23 | H40 | 1.087869 |
| C23 | H39 | 1.088023 |
| C23 | C28 | 1.515907 |
| C24 | H41 | 1.079459 |
| C25 | H42 | 1.087969 |
| C25 | H44 | 1.085637 |
| C25 | H43 | 1.090362 |
| C26 | H45 | 1.092321 |
| C26 | H46 | 1.092573 |
| C26 | C29 | 1.510123 |
| C27 | C30 | 1.500494 |
| C27 | H47 | 1.090765 |
| C28 | H49 | 1.089600 |
| C28 | H48 | 1.089765 |
| C28 | H50 | 1.089499 |
| C29 | H51 | 1.092678 |
| C29 | H52 | 1.097817 |
| C30 | H53 | 1.088771 |
| C30 | H55 | 1.089866 |
| C30 | H54 | 1.088502 |
| C31 | H56 | 1.093155 |
| C31 | H57 | 1.089572 |
| C31 | H58 | 1.095812 |
| C33 | H59 | 1.085507 |
| C33 | H60 | 1.089160 |
| C33 | H61 | 1.089065 |
Solvation input
| CPCM Dielectric | -0.06625041Eh |
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 | -2001.98529078 | Eh |
| Nuclear Repulsion | 3863.46949531 | Eh |
| Electronic Energy | -5865.45478609 | Eh |
| One Electron Energy | -10428.69413642 | Eh |
| Two Electron Energy | 4563.23935033 | Eh |
| Potential Energy | -3996.40276619 | Eh |
| Kinetic Energy | 1994.41747542 | Eh |
| Virial Ratio | 2.00379450 | |
| Dispersion correction | -0.036910978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.46229 | 4.06650 | -3.39579 |
| y | -5.82949 | 5.71546 | -0.11403 |
| z | -17.03180 | 14.39419 | -2.63760 |
| μ [Debye] | 10.93309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98529078 | Eh |
| Final Single Point Energy | -2002.02220175 | |
| CPCM Dielectric | -0.06625041 | Eh |
| Nuclear Repulsion | 3863.46949531 | Eh |
| Dispersion correction | -0.036910978 | Eh |
Report data
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