GENERAL INFO
| Title: | tolpyralate_CONF975_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376128 |
| 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 | 1.785504 |
| S1 | O5 | 1.455484 |
| S1 | C25 | 1.786929 |
| S1 | O4 | 1.453883 |
| O2 | C16 | 1.353165 |
| O2 | C26 | 1.426191 |
| O3 | C21 | 1.334055 |
| O3 | C27 | 1.415182 |
| O6 | C18 | 1.213093 |
| O7 | C27 | 1.417865 |
| O7 | C32 | 1.335041 |
| O8 | C31 | 1.396731 |
| O8 | C29 | 1.398161 |
| O9 | C32 | 1.318853 |
| O9 | C33 | 1.422882 |
| O10 | C32 | 1.196818 |
| N11 | C23 | 1.448954 |
| N11 | N12 | 1.340963 |
| N11 | C21 | 1.338913 |
| N12 | C24 | 1.308420 |
| C13 | C22 | 1.501893 |
| C13 | C14 | 1.396126 |
| C13 | C16 | 1.398190 |
| C14 | C19 | 1.388898 |
| C14 | C18 | 1.500155 |
| C15 | C20 | 1.385134 |
| C15 | C16 | 1.394214 |
| C17 | C18 | 1.451119 |
| C17 | C21 | 1.390565 |
| C17 | C24 | 1.413472 |
| C19 | H34 | 1.082554 |
| C19 | C20 | 1.381902 |
| C20 | H35 | 1.080859 |
| C22 | H38 | 1.089443 |
| C22 | H37 | 1.086949 |
| C22 | H36 | 1.090737 |
| C23 | C28 | 1.518163 |
| C23 | H39 | 1.088100 |
| C23 | H40 | 1.088484 |
| C24 | H41 | 1.079066 |
| C25 | H43 | 1.086016 |
| C25 | H44 | 1.089596 |
| C25 | H42 | 1.087307 |
| C26 | H45 | 1.094622 |
| C26 | H46 | 1.092109 |
| C26 | C29 | 1.504092 |
| C27 | H47 | 1.090092 |
| C27 | C30 | 1.503886 |
| C28 | H48 | 1.089413 |
| C28 | H50 | 1.089590 |
| C28 | H49 | 1.088975 |
| C29 | H52 | 1.100865 |
| C29 | H51 | 1.100347 |
| C30 | H55 | 1.089501 |
| C30 | H54 | 1.088585 |
| C30 | H53 | 1.088279 |
| C31 | H58 | 1.097686 |
| C31 | H56 | 1.098107 |
| C31 | H57 | 1.089195 |
| C33 | H60 | 1.089861 |
| C33 | H61 | 1.089954 |
| C33 | H59 | 1.086062 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95548578 | Eh |
| Nuclear Repulsion | 3847.29782265 | Eh |
| Electronic Energy | -5849.25330843 | Eh |
| One Electron Energy | -10396.04987955 | Eh |
| Two Electron Energy | 4546.79657112 | Eh |
| Potential Energy | -3996.50352826 | Eh |
| Kinetic Energy | 1994.54804248 | Eh |
| Virial Ratio | 2.00371385 | |
| Dispersion correction | -0.034958017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.96318 | 5.78022 | -2.18296 |
| y | 0.85587 | -1.39277 | -0.53690 |
| z | -18.32884 | 16.53427 | -1.79457 |
| μ [Debye] | 7.31139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95548578 | Eh |
| Final Single Point Energy | -2001.9904438 | |
| Nuclear Repulsion | 3847.29782265 | Eh |
| Dispersion correction | -0.034958017 | Eh |
Report data
This HTML file
