GENERAL INFO
| Title: | tolpyralate_CONF1060_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376192 |
| 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 | 1.455311 |
| S1 | O5 | 1.454519 |
| S1 | C15 | 1.785789 |
| S1 | C25 | 1.786465 |
| O2 | C16 | 1.354081 |
| O2 | C26 | 1.427426 |
| O3 | C21 | 1.333740 |
| O3 | C27 | 1.414119 |
| O6 | C18 | 1.212673 |
| O7 | C27 | 1.418496 |
| O7 | C32 | 1.334027 |
| O8 | C29 | 1.401201 |
| O8 | C31 | 1.399386 |
| O9 | C32 | 1.319167 |
| O9 | C33 | 1.422195 |
| O10 | C32 | 1.197337 |
| N11 | C23 | 1.448917 |
| N11 | N12 | 1.341825 |
| N11 | C21 | 1.338559 |
| N12 | C24 | 1.308233 |
| C13 | C16 | 1.397392 |
| C13 | C22 | 1.501918 |
| C13 | C14 | 1.395959 |
| C14 | C19 | 1.386761 |
| C14 | C18 | 1.502309 |
| C15 | C20 | 1.385034 |
| C15 | C16 | 1.395091 |
| C17 | C18 | 1.449305 |
| C17 | C21 | 1.390068 |
| C17 | C24 | 1.413185 |
| C19 | H34 | 1.082333 |
| C19 | C20 | 1.382458 |
| C20 | H35 | 1.080838 |
| C22 | H38 | 1.092025 |
| C22 | H36 | 1.088916 |
| C22 | H37 | 1.086828 |
| C23 | C28 | 1.518056 |
| C23 | H40 | 1.088974 |
| C23 | H39 | 1.088122 |
| C24 | H41 | 1.079398 |
| C25 | H44 | 1.087401 |
| C25 | H42 | 1.089547 |
| C25 | H43 | 1.085893 |
| C26 | H45 | 1.092478 |
| C26 | H46 | 1.096117 |
| C26 | C29 | 1.512158 |
| C27 | H47 | 1.090256 |
| C27 | C30 | 1.503664 |
| C28 | H50 | 1.089596 |
| C28 | H49 | 1.089629 |
| C28 | H48 | 1.088892 |
| C29 | H52 | 1.092590 |
| C29 | H51 | 1.099988 |
| C30 | H53 | 1.089529 |
| C30 | H55 | 1.088587 |
| C30 | H54 | 1.088269 |
| C31 | H57 | 1.097160 |
| C31 | H58 | 1.098002 |
| C31 | H56 | 1.089229 |
| C33 | H60 | 1.090044 |
| C33 | H59 | 1.090055 |
| C33 | H61 | 1.086101 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95236472 | Eh |
| Nuclear Repulsion | 3885.78250051 | Eh |
| Electronic Energy | -5887.73486524 | Eh |
| One Electron Energy | -10472.50511788 | Eh |
| Two Electron Energy | 4584.77025264 | Eh |
| Potential Energy | -3996.49221994 | Eh |
| Kinetic Energy | 1994.53985522 | Eh |
| Virial Ratio | 2.00371640 | |
| Dispersion correction | -0.036274161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.67491 | 10.24466 | -2.43026 |
| y | -3.51174 | 3.49285 | -0.01890 |
| z | -17.43756 | 16.04752 | -1.39004 |
| μ [Debye] | 7.11645 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95236472 | Eh |
| Final Single Point Energy | -2001.98863888 | |
| Nuclear Repulsion | 3885.78250051 | Eh |
| Dispersion correction | -0.036274161 | Eh |
Report data
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