GENERAL INFO
| Title: | tolpyralate_CONF811_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376046 |
| 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 | 1.464254 |
| S1 | O5 | 1.462799 |
| S1 | C15 | 1.781451 |
| S1 | C25 | 1.774776 |
| O2 | C16 | 1.354396 |
| O2 | C26 | 1.434295 |
| O3 | C21 | 1.334076 |
| O3 | C27 | 1.418834 |
| O6 | C18 | 1.220586 |
| O7 | C32 | 1.333398 |
| O7 | C27 | 1.419238 |
| O8 | C29 | 1.409183 |
| O8 | C31 | 1.411865 |
| O9 | C32 | 1.312760 |
| O9 | C33 | 1.432198 |
| O10 | C32 | 1.203214 |
| N11 | N12 | 1.345108 |
| N11 | C23 | 1.453711 |
| N11 | C21 | 1.334022 |
| N12 | C24 | 1.308412 |
| C13 | C16 | 1.398990 |
| C13 | C14 | 1.396475 |
| C13 | C22 | 1.501158 |
| C14 | C19 | 1.387782 |
| C14 | C18 | 1.501167 |
| C15 | C16 | 1.395889 |
| C15 | C20 | 1.385682 |
| C17 | C18 | 1.440244 |
| C17 | C21 | 1.395347 |
| C17 | C24 | 1.411676 |
| C19 | H34 | 1.082035 |
| C19 | C20 | 1.381330 |
| C20 | H35 | 1.080318 |
| C22 | H36 | 1.088069 |
| C22 | H37 | 1.088345 |
| C22 | H38 | 1.091579 |
| C23 | H40 | 1.086821 |
| C23 | H39 | 1.089605 |
| C23 | C28 | 1.514687 |
| C24 | H41 | 1.079302 |
| C25 | H44 | 1.087876 |
| C25 | H42 | 1.090431 |
| C25 | H43 | 1.086223 |
| C26 | H45 | 1.092872 |
| C26 | H46 | 1.092981 |
| C26 | C29 | 1.509206 |
| C27 | H47 | 1.089740 |
| C27 | C30 | 1.501246 |
| C28 | H49 | 1.089286 |
| C28 | H50 | 1.088712 |
| C28 | H48 | 1.088921 |
| C29 | H52 | 1.098036 |
| C29 | H51 | 1.092495 |
| C30 | H54 | 1.089940 |
| C30 | H53 | 1.088453 |
| C30 | H55 | 1.088631 |
| C31 | H58 | 1.090376 |
| C31 | H56 | 1.095390 |
| C31 | H57 | 1.093403 |
| C33 | H60 | 1.089127 |
| C33 | H59 | 1.089138 |
| C33 | H61 | 1.085408 |
Solvation input
| CPCM Dielectric | -0.06471555Eh |
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 | -2001.98364148 | Eh |
| Nuclear Repulsion | 3873.77279425 | Eh |
| Electronic Energy | -5875.75643574 | Eh |
| One Electron Energy | -10449.17939699 | Eh |
| Two Electron Energy | 4573.42296126 | Eh |
| Potential Energy | -3996.38930130 | Eh |
| Kinetic Energy | 1994.40565981 | Eh |
| Virial Ratio | 2.00379962 | |
| Dispersion correction | -0.037002144 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.53551 | 5.71023 | -2.82528 |
| y | 1.04184 | -0.11056 | 0.93128 |
| z | -20.21113 | 18.68558 | -1.52556 |
| μ [Debye] | 8.49767 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98364148 | Eh |
| Final Single Point Energy | -2002.02064363 | |
| CPCM Dielectric | -0.06471555 | Eh |
| Nuclear Repulsion | 3873.77279425 | Eh |
| Dispersion correction | -0.037002144 | Eh |
Report data
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