GENERAL INFO
| Title: | tolpyralate_CONF1042_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376193 |
| 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 | 1.455275 |
| S1 | O5 | 1.454370 |
| S1 | C15 | 1.785454 |
| S1 | C25 | 1.786302 |
| O2 | C16 | 1.354131 |
| O2 | C26 | 1.427837 |
| O3 | C21 | 1.333677 |
| O3 | C27 | 1.413585 |
| O6 | C18 | 1.213031 |
| O7 | C27 | 1.418812 |
| O7 | C32 | 1.333772 |
| O8 | C29 | 1.401116 |
| O8 | C31 | 1.399322 |
| O9 | C32 | 1.319145 |
| O9 | C33 | 1.422050 |
| O10 | C32 | 1.197388 |
| N11 | C23 | 1.449108 |
| N11 | N12 | 1.341781 |
| N11 | C21 | 1.338051 |
| N12 | C24 | 1.308338 |
| C13 | C16 | 1.397203 |
| C13 | C14 | 1.396331 |
| C13 | C22 | 1.501785 |
| C14 | C19 | 1.387246 |
| C14 | C18 | 1.501961 |
| C15 | C20 | 1.384954 |
| C15 | C16 | 1.394977 |
| C17 | C18 | 1.449312 |
| C17 | C21 | 1.390515 |
| C17 | C24 | 1.413652 |
| C19 | H34 | 1.082461 |
| C19 | C20 | 1.382623 |
| C20 | H35 | 1.080903 |
| C22 | H36 | 1.091861 |
| C22 | H38 | 1.086629 |
| C22 | H37 | 1.088824 |
| C23 | C28 | 1.518183 |
| C23 | H40 | 1.088729 |
| C23 | H39 | 1.088473 |
| C24 | H41 | 1.079349 |
| C25 | H43 | 1.087257 |
| C25 | H44 | 1.089636 |
| C25 | H42 | 1.085964 |
| C26 | H45 | 1.092346 |
| C26 | H46 | 1.096213 |
| C26 | C29 | 1.511630 |
| C27 | H47 | 1.090001 |
| C27 | C30 | 1.503762 |
| C28 | H50 | 1.089419 |
| C28 | H49 | 1.089637 |
| C28 | H48 | 1.089037 |
| C29 | H52 | 1.092547 |
| C29 | H51 | 1.100121 |
| C30 | H53 | 1.089516 |
| C30 | H55 | 1.088532 |
| C30 | H54 | 1.088249 |
| C31 | H56 | 1.097246 |
| C31 | H57 | 1.098041 |
| C31 | H58 | 1.089255 |
| C33 | H59 | 1.090096 |
| C33 | H61 | 1.090093 |
| C33 | H60 | 1.086139 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95264449 | Eh |
| Nuclear Repulsion | 3880.46069956 | Eh |
| Electronic Energy | -5882.41334405 | Eh |
| One Electron Energy | -10461.89803296 | Eh |
| Two Electron Energy | 4579.48468891 | Eh |
| Potential Energy | -3996.49457236 | Eh |
| Kinetic Energy | 1994.54192787 | Eh |
| Virial Ratio | 2.00371550 | |
| Dispersion correction | -0.036052015 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.65429 | 10.20546 | -2.44883 |
| y | -2.42988 | 2.46090 | 0.03102 |
| z | -17.19179 | 15.86597 | -1.32583 |
| μ [Debye] | 7.07860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95264449 | Eh |
| Final Single Point Energy | -2001.98869651 | |
| Nuclear Repulsion | 3880.46069956 | Eh |
| Dispersion correction | -0.036052015 | Eh |
Report data
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