GENERAL INFO
| Title: | tolpyralate_CONF1143_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376183 |
| 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 | 1.454718 |
| S1 | C15 | 1.785945 |
| S1 | C25 | 1.786376 |
| S1 | O5 | 1.454552 |
| O2 | C26 | 1.427921 |
| O2 | C16 | 1.354571 |
| O3 | C27 | 1.411300 |
| O3 | C21 | 1.332767 |
| O6 | C18 | 1.214469 |
| O7 | C27 | 1.418873 |
| O7 | C32 | 1.332648 |
| O8 | C29 | 1.398673 |
| O8 | C31 | 1.396996 |
| O9 | C32 | 1.318381 |
| O9 | C33 | 1.422525 |
| O10 | C32 | 1.197965 |
| N11 | C21 | 1.338380 |
| N11 | N12 | 1.341969 |
| N11 | C23 | 1.448693 |
| N12 | C24 | 1.307463 |
| C13 | C22 | 1.502952 |
| C13 | C14 | 1.397928 |
| C13 | C16 | 1.398677 |
| C14 | C19 | 1.390268 |
| C14 | C18 | 1.501385 |
| C15 | C20 | 1.385618 |
| C15 | C16 | 1.392460 |
| C17 | C21 | 1.390803 |
| C17 | C24 | 1.413601 |
| C17 | C18 | 1.450414 |
| C19 | C20 | 1.380645 |
| C19 | H34 | 1.081586 |
| C20 | H35 | 1.080880 |
| C22 | H38 | 1.089246 |
| C22 | H36 | 1.091244 |
| C22 | H37 | 1.087183 |
| C23 | H40 | 1.088878 |
| C23 | H39 | 1.088592 |
| C23 | C28 | 1.518356 |
| C24 | H41 | 1.079525 |
| C25 | H43 | 1.085483 |
| C25 | H44 | 1.087350 |
| C25 | H42 | 1.089634 |
| C26 | H45 | 1.092148 |
| C26 | H46 | 1.094456 |
| C26 | C29 | 1.514630 |
| C27 | H47 | 1.089716 |
| C27 | C30 | 1.503348 |
| C28 | H48 | 1.088957 |
| C28 | H50 | 1.089435 |
| C28 | H49 | 1.089619 |
| C29 | H51 | 1.097982 |
| C29 | H52 | 1.101504 |
| C30 | H54 | 1.088449 |
| C30 | H53 | 1.088185 |
| C30 | H55 | 1.089542 |
| C31 | H58 | 1.089244 |
| C31 | H56 | 1.097238 |
| C31 | H57 | 1.097853 |
| C33 | H61 | 1.090024 |
| C33 | H60 | 1.086045 |
| C33 | H59 | 1.089884 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95344956 | Eh |
| Nuclear Repulsion | 3832.96455974 | Eh |
| Electronic Energy | -5834.91800930 | Eh |
| One Electron Energy | -10366.88560689 | Eh |
| Two Electron Energy | 4531.96759758 | Eh |
| Potential Energy | -3996.48454050 | Eh |
| Kinetic Energy | 1994.53109094 | Eh |
| Virial Ratio | 2.00372136 | |
| Dispersion correction | -0.035190574 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.08292 | 4.04836 | -2.03456 |
| y | -9.16502 | 9.59631 | 0.43129 |
| z | -17.90066 | 16.02150 | -1.87915 |
| μ [Debye] | 7.12460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95344956 | Eh |
| Final Single Point Energy | -2001.98864013 | |
| Nuclear Repulsion | 3832.96455974 | Eh |
| Dispersion correction | -0.035190574 | Eh |
Report data
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