GENERAL INFO
| Title: | tolpyralate_CONF127_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376063 |
| 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 | 1.463731 |
| S1 | C15 | 1.780956 |
| S1 | O5 | 1.464156 |
| S1 | C25 | 1.775593 |
| O2 | C16 | 1.352303 |
| O2 | C26 | 1.431872 |
| O3 | C21 | 1.334650 |
| O3 | C27 | 1.419864 |
| O6 | C18 | 1.221360 |
| O7 | C32 | 1.333494 |
| O7 | C27 | 1.418939 |
| O8 | C31 | 1.411151 |
| O8 | C29 | 1.408873 |
| O9 | C32 | 1.312651 |
| O9 | C33 | 1.432466 |
| O10 | C32 | 1.202989 |
| N11 | N12 | 1.344653 |
| N11 | C23 | 1.454013 |
| N11 | C21 | 1.334810 |
| N12 | C24 | 1.307950 |
| C13 | C14 | 1.396697 |
| C13 | C22 | 1.500734 |
| C13 | C16 | 1.397681 |
| C14 | C19 | 1.389359 |
| C14 | C18 | 1.498626 |
| C15 | C20 | 1.385529 |
| C15 | C16 | 1.394226 |
| C17 | C24 | 1.411786 |
| C17 | C21 | 1.395931 |
| C17 | C18 | 1.441613 |
| C19 | H34 | 1.082058 |
| C19 | C20 | 1.381722 |
| C20 | H35 | 1.080451 |
| C22 | H38 | 1.089353 |
| C22 | H36 | 1.090758 |
| C22 | H37 | 1.088353 |
| C23 | H40 | 1.087120 |
| C23 | H39 | 1.089625 |
| C23 | C28 | 1.515056 |
| C24 | H41 | 1.078962 |
| C25 | H42 | 1.084796 |
| C25 | H43 | 1.090494 |
| C25 | H44 | 1.088168 |
| C26 | H45 | 1.093187 |
| C26 | H46 | 1.092444 |
| C26 | C29 | 1.510064 |
| C27 | C30 | 1.501260 |
| C27 | H47 | 1.089662 |
| C28 | H50 | 1.088990 |
| C28 | H48 | 1.089402 |
| C28 | H49 | 1.088857 |
| C29 | H51 | 1.097844 |
| C29 | H52 | 1.092559 |
| C30 | H54 | 1.089968 |
| C30 | H55 | 1.088588 |
| C30 | H53 | 1.088534 |
| C31 | H56 | 1.093124 |
| C31 | H57 | 1.095934 |
| C31 | H58 | 1.089505 |
| C33 | H59 | 1.089160 |
| C33 | H61 | 1.089117 |
| C33 | H60 | 1.085417 |
Solvation input
| CPCM Dielectric | -0.06437579Eh |
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 | -2001.98500502 | Eh |
| Nuclear Repulsion | 3846.41948032 | Eh |
| Electronic Energy | -5848.40448533 | Eh |
| One Electron Energy | -10394.95784684 | Eh |
| Two Electron Energy | 4546.55336151 | Eh |
| Potential Energy | -3996.40200771 | Eh |
| Kinetic Energy | 1994.41700269 | Eh |
| Virial Ratio | 2.00379459 | |
| Dispersion correction | -0.036803489 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.48726 | 2.02663 | -3.46064 |
| y | 2.37428 | -2.32937 | 0.04491 |
| z | -18.93763 | 16.68627 | -2.25136 |
| μ [Debye] | 10.49446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98500502 | Eh |
| Final Single Point Energy | -2002.0218085 | |
| CPCM Dielectric | -0.06437579 | Eh |
| Nuclear Repulsion | 3846.41948032 | Eh |
| Dispersion correction | -0.036803489 | Eh |
Report data
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