GENERAL INFO
| Title: | tolpyralate_CONF160_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376172 |
| 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 | 1.457135 |
| S1 | C15 | 1.788184 |
| S1 | O5 | 1.455632 |
| S1 | C25 | 1.784986 |
| O2 | C26 | 1.423690 |
| O2 | C16 | 1.353729 |
| O3 | C21 | 1.334131 |
| O3 | C27 | 1.414313 |
| O6 | C18 | 1.213213 |
| O7 | C32 | 1.334405 |
| O7 | C27 | 1.417749 |
| O8 | C29 | 1.396444 |
| O8 | C31 | 1.405340 |
| O9 | C33 | 1.422730 |
| O9 | C32 | 1.319086 |
| O10 | C32 | 1.197243 |
| N11 | C21 | 1.338818 |
| N11 | C23 | 1.449463 |
| N11 | N12 | 1.340752 |
| N12 | C24 | 1.308020 |
| C13 | C22 | 1.502778 |
| C13 | C14 | 1.397665 |
| C13 | C16 | 1.397773 |
| C14 | C19 | 1.389632 |
| C14 | C18 | 1.501801 |
| C15 | C16 | 1.393988 |
| C15 | C20 | 1.384349 |
| C17 | C18 | 1.452726 |
| C17 | C21 | 1.391459 |
| C17 | C24 | 1.413657 |
| C19 | H34 | 1.082411 |
| C19 | C20 | 1.382600 |
| C20 | H35 | 1.080828 |
| C22 | H38 | 1.087133 |
| C22 | H36 | 1.086781 |
| C22 | H37 | 1.092268 |
| C23 | H40 | 1.088269 |
| C23 | H39 | 1.090331 |
| C23 | C28 | 1.518582 |
| C24 | H41 | 1.079209 |
| C25 | H43 | 1.087702 |
| C25 | H42 | 1.089687 |
| C25 | H44 | 1.085717 |
| C26 | H45 | 1.096504 |
| C26 | C29 | 1.515241 |
| C26 | H46 | 1.092851 |
| C27 | H47 | 1.090007 |
| C27 | C30 | 1.504465 |
| C28 | H49 | 1.088989 |
| C28 | H50 | 1.089497 |
| C28 | H48 | 1.089759 |
| C29 | H52 | 1.093306 |
| C29 | H51 | 1.101020 |
| C30 | H55 | 1.088539 |
| C30 | H53 | 1.088638 |
| C30 | H54 | 1.089748 |
| C31 | H57 | 1.097900 |
| C31 | H58 | 1.089657 |
| C31 | H56 | 1.093020 |
| C33 | H60 | 1.090118 |
| C33 | H61 | 1.089977 |
| C33 | H59 | 1.086192 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95380613 | Eh |
| Nuclear Repulsion | 3866.72844128 | Eh |
| Electronic Energy | -5868.68224741 | Eh |
| One Electron Energy | -10434.65458165 | Eh |
| Two Electron Energy | 4565.97233423 | Eh |
| Potential Energy | -3996.47016355 | Eh |
| Kinetic Energy | 1994.51635742 | Eh |
| Virial Ratio | 2.00372895 | |
| Dispersion correction | -0.036875781 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.25289 | -2.13310 | -1.88021 |
| y | -5.91960 | 6.00534 | 0.08574 |
| z | 7.30466 | -6.55499 | 0.74966 |
| μ [Debye] | 5.14960 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95380613 | Eh |
| Final Single Point Energy | -2001.99068191 | |
| Nuclear Repulsion | 3866.72844128 | Eh |
| Dispersion correction | -0.036875781 | Eh |
Report data
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