GENERAL INFO
| Title: | tolpyralate_CONF1070_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376070 |
| 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 | 1.464194 |
| S1 | O5 | 1.462589 |
| S1 | C15 | 1.781015 |
| S1 | C25 | 1.772609 |
| O2 | C26 | 1.434716 |
| O2 | C16 | 1.352346 |
| O3 | C27 | 1.419662 |
| O3 | C21 | 1.334726 |
| O6 | C18 | 1.220197 |
| O7 | C27 | 1.419690 |
| O7 | C32 | 1.332366 |
| O8 | C29 | 1.409717 |
| O8 | C31 | 1.411342 |
| O9 | C32 | 1.312312 |
| O9 | C33 | 1.431931 |
| O10 | C32 | 1.203691 |
| N11 | C21 | 1.334211 |
| N11 | N12 | 1.345409 |
| N11 | C23 | 1.454251 |
| N12 | C24 | 1.309575 |
| C13 | C16 | 1.398185 |
| C13 | C22 | 1.501208 |
| C13 | C14 | 1.396010 |
| C14 | C19 | 1.388538 |
| C14 | C18 | 1.499314 |
| C15 | C20 | 1.386558 |
| C15 | C16 | 1.395050 |
| C17 | C18 | 1.443716 |
| C17 | C24 | 1.411391 |
| C17 | C21 | 1.392452 |
| C19 | C20 | 1.382324 |
| C19 | H34 | 1.081838 |
| C20 | H35 | 1.080631 |
| C22 | H37 | 1.088048 |
| C22 | H38 | 1.091200 |
| C22 | H36 | 1.088820 |
| C23 | H39 | 1.088257 |
| C23 | H40 | 1.087929 |
| C23 | C28 | 1.516125 |
| C24 | H41 | 1.079518 |
| C25 | H44 | 1.087938 |
| C25 | H43 | 1.086613 |
| C25 | H42 | 1.090427 |
| C26 | C29 | 1.508288 |
| C26 | H46 | 1.092953 |
| C26 | H45 | 1.092236 |
| C27 | C30 | 1.500605 |
| C27 | H47 | 1.091344 |
| C28 | H48 | 1.089505 |
| C28 | H50 | 1.089722 |
| C28 | H49 | 1.089574 |
| C29 | H52 | 1.092723 |
| C29 | H51 | 1.097422 |
| C30 | H54 | 1.088587 |
| C30 | H53 | 1.089747 |
| C30 | H55 | 1.088558 |
| C31 | H58 | 1.095749 |
| C31 | H56 | 1.089587 |
| C31 | H57 | 1.094567 |
| C33 | H59 | 1.089163 |
| C33 | H60 | 1.089229 |
| C33 | H61 | 1.085587 |
Solvation input
| CPCM Dielectric | -0.06872643Eh |
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 | -2001.98542911 | Eh |
| Nuclear Repulsion | 3895.56577303 | Eh |
| Electronic Energy | -5897.55120215 | Eh |
| One Electron Energy | -10492.58835914 | Eh |
| Two Electron Energy | 4595.03715700 | Eh |
| Potential Energy | -3996.39636767 | Eh |
| Kinetic Energy | 1994.41093855 | Eh |
| Virial Ratio | 2.00379786 | |
| Dispersion correction | -0.037088017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.33728 | 11.69285 | -3.64443 |
| y | -5.12866 | 4.91735 | -0.21131 |
| z | -18.49950 | 16.19810 | -2.30140 |
| μ [Debye] | 10.96897 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98542911 | Eh |
| Final Single Point Energy | -2002.02251713 | |
| CPCM Dielectric | -0.06872643 | Eh |
| Nuclear Repulsion | 3895.56577303 | Eh |
| Dispersion correction | -0.037088017 | Eh |
Report data
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