GENERAL INFO
| Title: | tolpyralate_CONF1228_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376181 |
| 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 | C25 | 1.785054 |
| S1 | O4 | 1.456260 |
| S1 | O5 | 1.457473 |
| S1 | C15 | 1.787089 |
| O2 | C16 | 1.352896 |
| O2 | C26 | 1.431384 |
| O3 | C21 | 1.335178 |
| O3 | C27 | 1.418790 |
| O6 | C18 | 1.210498 |
| O7 | C27 | 1.404289 |
| O7 | C32 | 1.333902 |
| O8 | C29 | 1.399917 |
| O8 | C31 | 1.402917 |
| O9 | C32 | 1.312985 |
| O9 | C33 | 1.426446 |
| O10 | C32 | 1.199121 |
| N11 | N12 | 1.339841 |
| N11 | C21 | 1.343533 |
| N11 | C23 | 1.449397 |
| N12 | C24 | 1.307446 |
| C13 | C16 | 1.397864 |
| C13 | C22 | 1.502035 |
| C13 | C14 | 1.397111 |
| C14 | C18 | 1.501915 |
| C14 | C19 | 1.391049 |
| C15 | C16 | 1.392701 |
| C15 | C20 | 1.386065 |
| C17 | C21 | 1.388547 |
| C17 | C24 | 1.412700 |
| C17 | C18 | 1.457866 |
| C19 | C20 | 1.381119 |
| C19 | H34 | 1.081684 |
| C20 | H35 | 1.080754 |
| C22 | H36 | 1.087772 |
| C22 | H38 | 1.088780 |
| C22 | H37 | 1.090673 |
| C23 | H39 | 1.088044 |
| C23 | H40 | 1.090957 |
| C23 | C28 | 1.517223 |
| C24 | H41 | 1.078524 |
| C25 | H42 | 1.087251 |
| C25 | H43 | 1.086113 |
| C25 | H44 | 1.089592 |
| C26 | H46 | 1.091419 |
| C26 | H45 | 1.094565 |
| C26 | C29 | 1.520754 |
| C27 | H47 | 1.094869 |
| C27 | C30 | 1.511226 |
| C28 | H49 | 1.089823 |
| C28 | H48 | 1.089336 |
| C28 | H50 | 1.088049 |
| C29 | H52 | 1.097685 |
| C29 | H51 | 1.093159 |
| C30 | H53 | 1.090088 |
| C30 | H55 | 1.088680 |
| C30 | H54 | 1.090447 |
| C31 | H58 | 1.095695 |
| C31 | H56 | 1.089391 |
| C31 | H57 | 1.096464 |
| C33 | H61 | 1.088408 |
| C33 | H60 | 1.084221 |
| C33 | H59 | 1.089602 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94488060 | Eh |
| Nuclear Repulsion | 4141.34662125 | Eh |
| Electronic Energy | -6143.29150185 | Eh |
| One Electron Energy | -10982.85179189 | Eh |
| Two Electron Energy | 4839.56029004 | Eh |
| Potential Energy | -3996.47110706 | Eh |
| Kinetic Energy | 1994.52622646 | Eh |
| Virial Ratio | 2.00371951 | |
| Dispersion correction | -0.043640699 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.96983 | 6.35605 | -0.61378 |
| y | -14.29240 | 13.38312 | -0.90928 |
| z | -14.97760 | 14.11132 | -0.86628 |
| μ [Debye] | 3.55303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9448806 | Eh |
| Final Single Point Energy | -2001.98852129 | |
| Nuclear Repulsion | 4141.34662125 | Eh |
| Dispersion correction | -0.043640699 | Eh |
Report data
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