GENERAL INFO
| Title: | tolpyralate_CONF948_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376129 |
| 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 | C25 | 1.784104 |
| S1 | O4 | 1.455449 |
| S1 | O5 | 1.456878 |
| S1 | C15 | 1.785785 |
| O2 | C26 | 1.424845 |
| O2 | C16 | 1.353637 |
| O3 | C27 | 1.420306 |
| O3 | C21 | 1.340823 |
| O6 | C18 | 1.209442 |
| O7 | C32 | 1.337874 |
| O7 | C27 | 1.413065 |
| O8 | C31 | 1.397875 |
| O8 | C29 | 1.396377 |
| O9 | C32 | 1.317922 |
| O9 | C33 | 1.423890 |
| O10 | C32 | 1.196153 |
| N11 | C23 | 1.449964 |
| N11 | C21 | 1.342918 |
| N11 | N12 | 1.338365 |
| N12 | C24 | 1.308069 |
| C13 | C14 | 1.396457 |
| C13 | C16 | 1.396104 |
| C13 | C22 | 1.502548 |
| C14 | C19 | 1.389636 |
| C14 | C18 | 1.498444 |
| C15 | C16 | 1.392964 |
| C15 | C20 | 1.385823 |
| C17 | C18 | 1.459214 |
| C17 | C21 | 1.390574 |
| C17 | C24 | 1.411689 |
| C19 | C20 | 1.382937 |
| C19 | H34 | 1.081479 |
| C20 | H35 | 1.081086 |
| C22 | H38 | 1.088156 |
| C22 | H36 | 1.089380 |
| C22 | H37 | 1.090957 |
| C23 | H39 | 1.090891 |
| C23 | H40 | 1.087479 |
| C23 | C28 | 1.517396 |
| C24 | H41 | 1.078531 |
| C25 | H42 | 1.089675 |
| C25 | H43 | 1.085302 |
| C25 | H44 | 1.087576 |
| C26 | H45 | 1.092247 |
| C26 | H46 | 1.094745 |
| C26 | C29 | 1.505594 |
| C27 | C30 | 1.503464 |
| C27 | H47 | 1.090073 |
| C28 | H48 | 1.088550 |
| C28 | H49 | 1.089627 |
| C28 | H50 | 1.088248 |
| C29 | H51 | 1.101088 |
| C29 | H52 | 1.101246 |
| C30 | H53 | 1.088630 |
| C30 | H54 | 1.089734 |
| C30 | H55 | 1.088670 |
| C31 | H56 | 1.088887 |
| C31 | H58 | 1.097780 |
| C31 | H57 | 1.097678 |
| C33 | H59 | 1.089731 |
| C33 | H60 | 1.085860 |
| C33 | H61 | 1.089713 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94956132 | Eh |
| Nuclear Repulsion | 4068.11487226 | Eh |
| Electronic Energy | -6070.06443358 | Eh |
| One Electron Energy | -10836.87929921 | Eh |
| Two Electron Energy | 4766.81486563 | Eh |
| Potential Energy | -3996.49389345 | Eh |
| Kinetic Energy | 1994.54433213 | Eh |
| Virial Ratio | 2.00371274 | |
| Dispersion correction | -0.041309988 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.58708 | -1.99886 | -0.41178 |
| y | -23.25602 | 21.27915 | -1.97687 |
| z | 2.60745 | -2.44401 | 0.16344 |
| μ [Debye] | 5.14944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94956132 | Eh |
| Final Single Point Energy | -2001.99087131 | |
| Nuclear Repulsion | 4068.11487226 | Eh |
| Dispersion correction | -0.041309988 | Eh |
Report data
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