GENERAL INFO
| Title: | tolpyralate_CONF736_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376143 |
| 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 | O5 | 1.455026 |
| S1 | C15 | 1.786752 |
| S1 | C25 | 1.786215 |
| S1 | O4 | 1.455079 |
| O2 | C16 | 1.353551 |
| O2 | C26 | 1.427534 |
| O3 | C27 | 1.412102 |
| O3 | C21 | 1.332218 |
| O6 | C18 | 1.214027 |
| O7 | C27 | 1.418327 |
| O7 | C32 | 1.333205 |
| O8 | C29 | 1.399428 |
| O8 | C31 | 1.403117 |
| O9 | C32 | 1.318423 |
| O9 | C33 | 1.422533 |
| O10 | C32 | 1.197881 |
| N11 | C23 | 1.448747 |
| N11 | C21 | 1.338123 |
| N11 | N12 | 1.342052 |
| N12 | C24 | 1.307416 |
| C13 | C16 | 1.398573 |
| C13 | C22 | 1.503304 |
| C13 | C14 | 1.396672 |
| C14 | C19 | 1.389376 |
| C14 | C18 | 1.501146 |
| C15 | C16 | 1.393252 |
| C15 | C20 | 1.385939 |
| C17 | C21 | 1.390413 |
| C17 | C24 | 1.413622 |
| C17 | C18 | 1.449632 |
| C19 | C20 | 1.380769 |
| C19 | H34 | 1.081653 |
| C20 | H35 | 1.080872 |
| C22 | H38 | 1.088989 |
| C22 | H36 | 1.091353 |
| C22 | H37 | 1.087511 |
| C23 | C28 | 1.518663 |
| C23 | H39 | 1.088712 |
| C23 | H40 | 1.088674 |
| C24 | H41 | 1.079537 |
| C25 | H42 | 1.086275 |
| C25 | H43 | 1.087364 |
| C25 | H44 | 1.089607 |
| C26 | H46 | 1.094742 |
| C26 | H45 | 1.092375 |
| C26 | C29 | 1.521022 |
| C27 | H47 | 1.089823 |
| C27 | C30 | 1.503395 |
| C28 | H49 | 1.089475 |
| C28 | H48 | 1.089620 |
| C28 | H50 | 1.088988 |
| C29 | H52 | 1.093191 |
| C29 | H51 | 1.097970 |
| C30 | H54 | 1.088547 |
| C30 | H53 | 1.088205 |
| C30 | H55 | 1.089567 |
| C31 | H58 | 1.089279 |
| C31 | H57 | 1.096462 |
| C31 | H56 | 1.095664 |
| C33 | H61 | 1.089931 |
| C33 | H60 | 1.086049 |
| C33 | H59 | 1.089866 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95216073 | Eh |
| Nuclear Repulsion | 3845.68879242 | Eh |
| Electronic Energy | -5847.64095315 | Eh |
| One Electron Energy | -10392.19943854 | Eh |
| Two Electron Energy | 4544.55848539 | Eh |
| Potential Energy | -3996.48650469 | Eh |
| Kinetic Energy | 1994.53434396 | Eh |
| Virial Ratio | 2.00371907 | |
| Dispersion correction | -0.035798052 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.86764 | 4.69189 | -2.17575 |
| y | -9.15354 | 9.58534 | 0.43180 |
| z | -13.48941 | 12.36211 | -1.12730 |
| μ [Debye] | 6.32450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95216073 | Eh |
| Final Single Point Energy | -2001.98795878 | |
| Nuclear Repulsion | 3845.68879242 | Eh |
| Dispersion correction | -0.035798052 | Eh |
Report data
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