GENERAL INFO
| Title: | tolpyralate_CONF1019_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376194 |
| 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 | 1.787153 |
| S1 | O5 | 1.455071 |
| S1 | O4 | 1.454117 |
| S1 | C25 | 1.786672 |
| O2 | C26 | 1.426393 |
| O2 | C16 | 1.353361 |
| O3 | C21 | 1.334168 |
| O3 | C27 | 1.415634 |
| O6 | C18 | 1.212349 |
| O7 | C27 | 1.416747 |
| O7 | C32 | 1.334842 |
| O8 | C31 | 1.397103 |
| O8 | C29 | 1.398335 |
| O9 | C32 | 1.317826 |
| O9 | C33 | 1.422497 |
| O10 | C32 | 1.197493 |
| N11 | N12 | 1.340740 |
| N11 | C23 | 1.447908 |
| N11 | C21 | 1.338785 |
| N12 | C24 | 1.308586 |
| C13 | C16 | 1.397543 |
| C13 | C14 | 1.395859 |
| C13 | C22 | 1.502909 |
| C14 | C19 | 1.388711 |
| C14 | C18 | 1.501449 |
| C15 | C20 | 1.385365 |
| C15 | C16 | 1.395481 |
| C17 | C18 | 1.451270 |
| C17 | C21 | 1.390214 |
| C17 | C24 | 1.413437 |
| C19 | H34 | 1.082629 |
| C19 | C20 | 1.382610 |
| C20 | H35 | 1.080888 |
| C22 | H38 | 1.088675 |
| C22 | H36 | 1.092198 |
| C22 | H37 | 1.086346 |
| C23 | H39 | 1.088230 |
| C23 | H40 | 1.088383 |
| C23 | C28 | 1.518468 |
| C24 | H41 | 1.079262 |
| C25 | H42 | 1.089485 |
| C25 | H43 | 1.087345 |
| C25 | H44 | 1.086460 |
| C26 | H46 | 1.091876 |
| C26 | H45 | 1.095465 |
| C26 | C29 | 1.503945 |
| C27 | H47 | 1.090177 |
| C27 | C30 | 1.504420 |
| C28 | H49 | 1.089381 |
| C28 | H48 | 1.089644 |
| C28 | H50 | 1.089011 |
| C29 | H51 | 1.099890 |
| C29 | H52 | 1.100783 |
| C30 | H53 | 1.088249 |
| C30 | H54 | 1.088371 |
| C30 | H55 | 1.089507 |
| C31 | H58 | 1.089116 |
| C31 | H56 | 1.097544 |
| C31 | H57 | 1.098075 |
| C33 | H61 | 1.085993 |
| C33 | H60 | 1.089851 |
| C33 | H59 | 1.089924 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95453049 | Eh |
| Nuclear Repulsion | 3844.73200052 | Eh |
| Electronic Energy | -5846.68653101 | Eh |
| One Electron Energy | -10390.97308815 | Eh |
| Two Electron Energy | 4544.28655715 | Eh |
| Potential Energy | -3996.50045691 | Eh |
| Kinetic Energy | 1994.54592643 | Eh |
| Virial Ratio | 2.00371443 | |
| Dispersion correction | -0.034818079 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.36418 | -0.21426 | -1.57844 |
| y | -14.36687 | 14.19729 | -0.16958 |
| z | 13.17544 | -12.29624 | 0.87920 |
| μ [Debye] | 4.61266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95453049 | Eh |
| Final Single Point Energy | -2001.98934857 | |
| Nuclear Repulsion | 3844.73200052 | Eh |
| Dispersion correction | -0.034818079 | Eh |
Report data
This HTML file
