GENERAL INFO
| Title: | tolpyralate_CONF113_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376185 |
| 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 | O4 | 1.454840 |
| S1 | O5 | 1.455574 |
| S1 | C15 | 1.788132 |
| S1 | C25 | 1.786721 |
| O2 | C26 | 1.425479 |
| O2 | C16 | 1.354576 |
| O3 | C21 | 1.331374 |
| O3 | C27 | 1.415808 |
| O6 | C18 | 1.216262 |
| O7 | C27 | 1.418769 |
| O7 | C32 | 1.328881 |
| O8 | C29 | 1.402333 |
| O8 | C31 | 1.402713 |
| O9 | C33 | 1.421915 |
| O9 | C32 | 1.318908 |
| O10 | C32 | 1.199360 |
| N11 | C21 | 1.336904 |
| N11 | C23 | 1.448525 |
| N11 | N12 | 1.343213 |
| N12 | C24 | 1.305602 |
| C13 | C14 | 1.394330 |
| C13 | C16 | 1.400492 |
| C13 | C22 | 1.503397 |
| C14 | C19 | 1.390902 |
| C14 | C18 | 1.502157 |
| C15 | C20 | 1.386990 |
| C15 | C16 | 1.393921 |
| C17 | C24 | 1.416164 |
| C17 | C21 | 1.394810 |
| C17 | C18 | 1.447783 |
| C19 | H34 | 1.081344 |
| C19 | C20 | 1.378766 |
| C20 | H35 | 1.080766 |
| C22 | H37 | 1.088407 |
| C22 | H36 | 1.089745 |
| C22 | H38 | 1.090909 |
| C23 | H40 | 1.088115 |
| C23 | H39 | 1.091546 |
| C23 | C28 | 1.518039 |
| C24 | H41 | 1.080328 |
| C25 | H43 | 1.085186 |
| C25 | H44 | 1.089547 |
| C25 | H42 | 1.087311 |
| C26 | C29 | 1.509925 |
| C26 | H46 | 1.093052 |
| C26 | H45 | 1.090238 |
| C27 | C30 | 1.503917 |
| C27 | H47 | 1.090142 |
| C28 | H50 | 1.087763 |
| C28 | H48 | 1.088725 |
| C28 | H49 | 1.089750 |
| C29 | H52 | 1.093709 |
| C29 | H51 | 1.101323 |
| C30 | H54 | 1.086425 |
| C30 | H55 | 1.088791 |
| C30 | H53 | 1.089690 |
| C31 | H56 | 1.096902 |
| C31 | H58 | 1.089147 |
| C31 | H57 | 1.095494 |
| C33 | H59 | 1.089875 |
| C33 | H60 | 1.086060 |
| C33 | H61 | 1.090398 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95153151 | Eh |
| Nuclear Repulsion | 3918.92899071 | Eh |
| Electronic Energy | -5920.88052222 | Eh |
| One Electron Energy | -10539.46009110 | Eh |
| Two Electron Energy | 4618.57956888 | Eh |
| Potential Energy | -3996.47301756 | Eh |
| Kinetic Energy | 1994.52148605 | Eh |
| Virial Ratio | 2.00372523 | |
| Dispersion correction | -0.038513200 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.86436 | 8.10572 | -1.75864 |
| y | -15.14017 | 14.25449 | -0.88569 |
| z | -0.83684 | 1.49854 | 0.66170 |
| μ [Debye] | 5.28003 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95153151 | Eh |
| Final Single Point Energy | -2001.99004471 | |
| Nuclear Repulsion | 3918.92899071 | Eh |
| Dispersion correction | -0.038513200 | Eh |
Report data
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