GENERAL INFO
| Title: | tolpyralate_CONF678_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376146 |
| 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 | 1.454926 |
| S1 | C15 | 1.786820 |
| S1 | C25 | 1.785964 |
| S1 | O4 | 1.454926 |
| O2 | C16 | 1.353575 |
| O2 | C26 | 1.427131 |
| O3 | C27 | 1.411603 |
| O3 | C21 | 1.332385 |
| O6 | C18 | 1.213731 |
| O7 | C27 | 1.419013 |
| O7 | C32 | 1.332013 |
| O8 | C29 | 1.398854 |
| O8 | C31 | 1.403255 |
| O9 | C32 | 1.319770 |
| O9 | C33 | 1.423150 |
| O10 | C32 | 1.197544 |
| N11 | N12 | 1.341852 |
| N11 | C21 | 1.338793 |
| N11 | C23 | 1.449526 |
| N12 | C24 | 1.307228 |
| C13 | C16 | 1.398382 |
| C13 | C22 | 1.502533 |
| C13 | C14 | 1.396231 |
| C14 | C19 | 1.389649 |
| C14 | C18 | 1.501618 |
| C15 | C16 | 1.393209 |
| C15 | C20 | 1.386194 |
| C17 | C21 | 1.391463 |
| C17 | C24 | 1.413324 |
| C17 | C18 | 1.450317 |
| C19 | C20 | 1.380940 |
| C19 | H34 | 1.081680 |
| C20 | H35 | 1.080918 |
| C22 | H36 | 1.088966 |
| C22 | H37 | 1.091544 |
| C22 | H38 | 1.087094 |
| C23 | H40 | 1.087757 |
| C23 | H39 | 1.090002 |
| C23 | C28 | 1.517602 |
| C24 | H41 | 1.079616 |
| C25 | H42 | 1.086125 |
| C25 | H43 | 1.087390 |
| C25 | H44 | 1.089608 |
| C26 | H46 | 1.094671 |
| C26 | H45 | 1.092146 |
| C26 | C29 | 1.521264 |
| C27 | C30 | 1.503652 |
| C27 | H47 | 1.089576 |
| C28 | H50 | 1.088646 |
| C28 | H48 | 1.088880 |
| C28 | H49 | 1.089541 |
| C29 | H52 | 1.093054 |
| C29 | H51 | 1.098139 |
| C30 | H55 | 1.088275 |
| C30 | H54 | 1.089609 |
| C30 | H53 | 1.088514 |
| C31 | H56 | 1.089299 |
| C31 | H58 | 1.096373 |
| C31 | H57 | 1.095478 |
| C33 | H60 | 1.089938 |
| C33 | H59 | 1.085979 |
| C33 | H61 | 1.089774 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95237748 | Eh |
| Nuclear Repulsion | 3857.79342834 | Eh |
| Electronic Energy | -5859.74580582 | Eh |
| One Electron Energy | -10416.32479394 | Eh |
| Two Electron Energy | 4556.57898812 | Eh |
| Potential Energy | -3996.48285350 | Eh |
| Kinetic Energy | 1994.53047601 | Eh |
| Virial Ratio | 2.00372113 | |
| Dispersion correction | -0.036388144 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.60754 | 5.38353 | -2.22401 |
| y | -9.50275 | 9.88936 | 0.38661 |
| z | -18.55846 | 17.36421 | -1.19425 |
| μ [Debye] | 6.49127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95237748 | Eh |
| Final Single Point Energy | -2001.98876563 | |
| Nuclear Repulsion | 3857.79342834 | Eh |
| Dispersion correction | -0.036388144 | Eh |
Report data
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