GENERAL INFO
| Title: | tolpyralate_CONF1381_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376174 |
| 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 | 1.455377 |
| S1 | O5 | 1.457635 |
| S1 | C15 | 1.785798 |
| S1 | C25 | 1.784890 |
| O2 | C16 | 1.351311 |
| O2 | C26 | 1.430553 |
| O3 | C21 | 1.335656 |
| O3 | C27 | 1.418854 |
| O6 | C18 | 1.210614 |
| O7 | C32 | 1.334304 |
| O7 | C27 | 1.404337 |
| O8 | C31 | 1.396651 |
| O8 | C29 | 1.398455 |
| O9 | C32 | 1.311911 |
| O9 | C33 | 1.427081 |
| O10 | C32 | 1.199044 |
| N11 | N12 | 1.340264 |
| N11 | C21 | 1.342484 |
| N11 | C23 | 1.448192 |
| N12 | C24 | 1.308030 |
| C13 | C16 | 1.399179 |
| C13 | C22 | 1.502211 |
| C13 | C14 | 1.397178 |
| C14 | C18 | 1.500901 |
| C14 | C19 | 1.392069 |
| C15 | C16 | 1.391925 |
| C15 | C20 | 1.386388 |
| C17 | C18 | 1.459231 |
| C17 | C24 | 1.412971 |
| C17 | C21 | 1.387942 |
| C19 | C20 | 1.380778 |
| C19 | H34 | 1.081616 |
| C20 | H35 | 1.080740 |
| C22 | H38 | 1.087264 |
| C22 | H37 | 1.087976 |
| C22 | H36 | 1.090595 |
| C23 | H39 | 1.088261 |
| C23 | C28 | 1.518976 |
| C23 | H40 | 1.088854 |
| C24 | H41 | 1.078499 |
| C25 | H42 | 1.086242 |
| C25 | H44 | 1.087330 |
| C25 | H43 | 1.089546 |
| C26 | C29 | 1.503479 |
| C26 | H46 | 1.091469 |
| C26 | H45 | 1.094131 |
| C27 | C30 | 1.511457 |
| C27 | H47 | 1.094469 |
| C28 | H48 | 1.089761 |
| C28 | H49 | 1.089638 |
| C28 | H50 | 1.089047 |
| C29 | H51 | 1.100376 |
| C29 | H52 | 1.101027 |
| C30 | H54 | 1.090706 |
| C30 | H55 | 1.088578 |
| C30 | H53 | 1.089956 |
| C31 | H58 | 1.089210 |
| C31 | H56 | 1.097633 |
| C31 | H57 | 1.098116 |
| C33 | H61 | 1.088376 |
| C33 | H60 | 1.084095 |
| C33 | H59 | 1.089762 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94729786 | Eh |
| Nuclear Repulsion | 4158.56056408 | Eh |
| Electronic Energy | -6160.50786195 | Eh |
| One Electron Energy | -11017.84293933 | Eh |
| Two Electron Energy | 4857.33507738 | Eh |
| Potential Energy | -3996.50019595 | Eh |
| Kinetic Energy | 1994.55289808 | Eh |
| Virial Ratio | 2.00370730 | |
| Dispersion correction | -0.043379019 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.42769 | 2.13311 | -0.29458 |
| y | -22.86598 | 21.27002 | -1.59595 |
| z | -13.74925 | 12.33833 | -1.41092 |
| μ [Debye] | 5.46608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94729786 | Eh |
| Final Single Point Energy | -2001.99067688 | |
| Nuclear Repulsion | 4158.56056408 | Eh |
| Dispersion correction | -0.043379019 | Eh |
Report data
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