GENERAL INFO
| Title: | tolpyralate_CONF1111_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376066 |
| 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 | 1.781776 |
| S1 | C25 | 1.773570 |
| S1 | O4 | 1.464561 |
| S1 | O5 | 1.462361 |
| O2 | C16 | 1.354026 |
| O2 | C26 | 1.435286 |
| O3 | C27 | 1.418395 |
| O3 | C21 | 1.333291 |
| O6 | C18 | 1.222055 |
| O7 | C27 | 1.419146 |
| O7 | C32 | 1.332376 |
| O8 | C29 | 1.407659 |
| O8 | C31 | 1.408673 |
| O9 | C32 | 1.312409 |
| O9 | C33 | 1.432149 |
| O10 | C32 | 1.203662 |
| N11 | N12 | 1.346554 |
| N11 | C21 | 1.334379 |
| N11 | C23 | 1.454198 |
| N12 | C24 | 1.308066 |
| C13 | C16 | 1.400077 |
| C13 | C14 | 1.397210 |
| C13 | C22 | 1.501572 |
| C14 | C19 | 1.390598 |
| C14 | C18 | 1.498899 |
| C15 | C16 | 1.393654 |
| C15 | C20 | 1.386618 |
| C17 | C21 | 1.394799 |
| C17 | C24 | 1.411839 |
| C17 | C18 | 1.442488 |
| C19 | C20 | 1.380306 |
| C19 | H34 | 1.081717 |
| C20 | H35 | 1.080376 |
| C22 | H38 | 1.090970 |
| C22 | H37 | 1.088038 |
| C22 | H36 | 1.088151 |
| C23 | H40 | 1.086969 |
| C23 | H39 | 1.089616 |
| C23 | C28 | 1.515262 |
| C24 | H41 | 1.079561 |
| C25 | H44 | 1.086218 |
| C25 | H43 | 1.090426 |
| C25 | H42 | 1.087788 |
| C26 | C29 | 1.501551 |
| C26 | H45 | 1.091816 |
| C26 | H46 | 1.093351 |
| C27 | C30 | 1.501050 |
| C27 | H47 | 1.089839 |
| C28 | H50 | 1.088793 |
| C28 | H48 | 1.089048 |
| C28 | H49 | 1.089410 |
| C29 | H52 | 1.098783 |
| C29 | H51 | 1.098215 |
| C30 | H53 | 1.088627 |
| C30 | H55 | 1.089916 |
| C30 | H54 | 1.088537 |
| C31 | H56 | 1.096030 |
| C31 | H58 | 1.089336 |
| C31 | H57 | 1.095847 |
| C33 | H61 | 1.089185 |
| C33 | H60 | 1.089086 |
| C33 | H59 | 1.085412 |
Solvation input
| CPCM Dielectric | -0.06608036Eh |
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 | -2001.98738804 | Eh |
| Nuclear Repulsion | 3865.31838147 | Eh |
| Electronic Energy | -5867.30576951 | Eh |
| One Electron Energy | -10432.95315237 | Eh |
| Two Electron Energy | 4565.64738286 | Eh |
| Potential Energy | -3996.39045706 | Eh |
| Kinetic Energy | 1994.40306902 | Eh |
| Virial Ratio | 2.00380280 | |
| Dispersion correction | -0.036056188 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.70985 | 7.83456 | -2.87529 |
| y | -8.69487 | 8.38481 | -0.31006 |
| z | -24.85262 | 21.96452 | -2.88810 |
| μ [Debye] | 10.38863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98738804 | Eh |
| Final Single Point Energy | -2002.02344422 | |
| CPCM Dielectric | -0.06608036 | Eh |
| Nuclear Repulsion | 3865.31838147 | Eh |
| Dispersion correction | -0.036056188 | Eh |
Report data
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