GENERAL INFO
| Title: | tolpyralate_CONF514_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376153 |
| 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 | 1.786264 |
| S1 | O5 | 1.454555 |
| S1 | C15 | 1.788215 |
| S1 | O4 | 1.455364 |
| O2 | C26 | 1.429075 |
| O2 | C16 | 1.354490 |
| O3 | C21 | 1.334027 |
| O3 | C27 | 1.414150 |
| O6 | C18 | 1.213478 |
| O7 | C32 | 1.333928 |
| O7 | C27 | 1.418039 |
| O8 | C29 | 1.399379 |
| O8 | C31 | 1.404506 |
| O9 | C33 | 1.422744 |
| O9 | C32 | 1.319219 |
| O10 | C32 | 1.197377 |
| N11 | C21 | 1.338739 |
| N11 | C23 | 1.449472 |
| N11 | N12 | 1.341034 |
| N12 | C24 | 1.307964 |
| C13 | C22 | 1.501983 |
| C13 | C16 | 1.396209 |
| C13 | C14 | 1.397403 |
| C14 | C19 | 1.388837 |
| C14 | C18 | 1.501246 |
| C15 | C16 | 1.395945 |
| C15 | C20 | 1.384569 |
| C17 | C18 | 1.450465 |
| C17 | C21 | 1.391017 |
| C17 | C24 | 1.413131 |
| C19 | H34 | 1.082687 |
| C19 | C20 | 1.383156 |
| C20 | H35 | 1.080919 |
| C22 | H37 | 1.087874 |
| C22 | H38 | 1.091586 |
| C22 | H36 | 1.086259 |
| C23 | H40 | 1.087772 |
| C23 | H39 | 1.089969 |
| C23 | C28 | 1.518106 |
| C24 | H41 | 1.079287 |
| C25 | H43 | 1.086015 |
| C25 | H44 | 1.089657 |
| C25 | H42 | 1.087319 |
| C26 | C29 | 1.521276 |
| C26 | H45 | 1.095443 |
| C26 | H46 | 1.091819 |
| C27 | H47 | 1.089878 |
| C27 | C30 | 1.504053 |
| C28 | H49 | 1.088504 |
| C28 | H50 | 1.089065 |
| C28 | H48 | 1.089630 |
| C29 | H51 | 1.093221 |
| C29 | H52 | 1.097731 |
| C30 | H55 | 1.088518 |
| C30 | H53 | 1.088604 |
| C30 | H54 | 1.089562 |
| C31 | H56 | 1.096379 |
| C31 | H58 | 1.089084 |
| C31 | H57 | 1.095105 |
| C33 | H61 | 1.089892 |
| C33 | H59 | 1.089758 |
| C33 | H60 | 1.085974 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95219193 | Eh |
| Nuclear Repulsion | 3846.14466856 | Eh |
| Electronic Energy | -5848.09686049 | Eh |
| One Electron Energy | -10393.27116969 | Eh |
| Two Electron Energy | 4545.17430920 | Eh |
| Potential Energy | -3996.47904008 | Eh |
| Kinetic Energy | 1994.52684815 | Eh |
| Virial Ratio | 2.00372286 | |
| Dispersion correction | -0.036157148 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.15511 | -0.94923 | -2.10434 |
| y | -6.93889 | 7.59435 | 0.65546 |
| z | 4.69500 | -4.51266 | 0.18233 |
| μ [Debye] | 5.62140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95219193 | Eh |
| Final Single Point Energy | -2001.98834908 | |
| Nuclear Repulsion | 3846.14466856 | Eh |
| Dispersion correction | -0.036157148 | Eh |
Report data
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