GENERAL INFO
| Title: | tolpyralate_CONF910_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376042 |
| 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 | 1.781659 |
| S1 | O4 | 1.464181 |
| S1 | O5 | 1.462602 |
| S1 | C25 | 1.775587 |
| O2 | C16 | 1.355761 |
| O2 | C26 | 1.434387 |
| O3 | C21 | 1.334625 |
| O3 | C27 | 1.419127 |
| O6 | C18 | 1.220517 |
| O7 | C32 | 1.332938 |
| O7 | C27 | 1.418775 |
| O8 | C31 | 1.408708 |
| O8 | C29 | 1.408069 |
| O9 | C32 | 1.312749 |
| O9 | C33 | 1.432394 |
| O10 | C32 | 1.203022 |
| N11 | N12 | 1.344679 |
| N11 | C23 | 1.454156 |
| N11 | C21 | 1.334562 |
| N12 | C24 | 1.308597 |
| C13 | C14 | 1.397539 |
| C13 | C22 | 1.501011 |
| C13 | C16 | 1.398356 |
| C14 | C19 | 1.387914 |
| C14 | C18 | 1.501170 |
| C15 | C20 | 1.385533 |
| C15 | C16 | 1.395790 |
| C17 | C18 | 1.441845 |
| C17 | C21 | 1.395360 |
| C17 | C24 | 1.411703 |
| C19 | H34 | 1.082127 |
| C19 | C20 | 1.382067 |
| C20 | H35 | 1.080412 |
| C22 | H36 | 1.091335 |
| C22 | H38 | 1.086511 |
| C22 | H37 | 1.088033 |
| C23 | H40 | 1.086799 |
| C23 | H39 | 1.089605 |
| C23 | C28 | 1.515047 |
| C24 | H41 | 1.079180 |
| C25 | H43 | 1.086057 |
| C25 | H44 | 1.087904 |
| C25 | H42 | 1.090434 |
| C26 | H46 | 1.093285 |
| C26 | H45 | 1.091657 |
| C26 | C29 | 1.502094 |
| C27 | H47 | 1.090034 |
| C27 | C30 | 1.501638 |
| C28 | H49 | 1.089299 |
| C28 | H50 | 1.088687 |
| C28 | H48 | 1.088938 |
| C29 | H52 | 1.098739 |
| C29 | H51 | 1.098097 |
| C30 | H54 | 1.090061 |
| C30 | H53 | 1.088513 |
| C30 | H55 | 1.088505 |
| C31 | H57 | 1.095791 |
| C31 | H58 | 1.089418 |
| C31 | H56 | 1.095891 |
| C33 | H59 | 1.088971 |
| C33 | H61 | 1.089175 |
| C33 | H60 | 1.085484 |
Solvation input
| CPCM Dielectric | -0.06521309Eh |
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 | -2001.98598968 | Eh |
| Nuclear Repulsion | 3863.52305094 | Eh |
| Electronic Energy | -5865.50904062 | Eh |
| One Electron Energy | -10429.61062401 | Eh |
| Two Electron Energy | 4564.10158339 | Eh |
| Potential Energy | -3996.38423306 | Eh |
| Kinetic Energy | 1994.39824338 | Eh |
| Virial Ratio | 2.00380453 | |
| Dispersion correction | -0.035754122 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.69365 | 6.03237 | -2.66128 |
| y | -1.38795 | 1.67403 | 0.28608 |
| z | -24.13105 | 21.73586 | -2.39519 |
| μ [Debye] | 9.12970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98598968 | Eh |
| Final Single Point Energy | -2002.0217438 | |
| CPCM Dielectric | -0.06521309 | Eh |
| Nuclear Repulsion | 3863.52305094 | Eh |
| Dispersion correction | -0.035754122 | Eh |
Report data
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