GENERAL INFO
| Title: | tolpyralate_CONF1072_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376191 |
| 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 | O5 | 1.454516 |
| S1 | C15 | 1.786464 |
| S1 | O4 | 1.455502 |
| S1 | C25 | 1.786545 |
| O2 | C16 | 1.352416 |
| O2 | C26 | 1.424528 |
| O3 | C27 | 1.413087 |
| O3 | C21 | 1.332481 |
| O6 | C18 | 1.214398 |
| O7 | C27 | 1.418490 |
| O7 | C32 | 1.333021 |
| O8 | C31 | 1.396959 |
| O8 | C29 | 1.398040 |
| O9 | C32 | 1.318613 |
| O9 | C33 | 1.422313 |
| O10 | C32 | 1.197829 |
| N11 | C23 | 1.448060 |
| N11 | C21 | 1.337953 |
| N11 | N12 | 1.342675 |
| N12 | C24 | 1.307239 |
| C13 | C16 | 1.399114 |
| C13 | C22 | 1.503957 |
| C13 | C14 | 1.396995 |
| C14 | C19 | 1.388672 |
| C14 | C18 | 1.501428 |
| C15 | C16 | 1.393882 |
| C15 | C20 | 1.385590 |
| C17 | C21 | 1.389735 |
| C17 | C24 | 1.413691 |
| C17 | C18 | 1.448968 |
| C19 | C20 | 1.381278 |
| C19 | H34 | 1.081746 |
| C20 | H35 | 1.080872 |
| C22 | H37 | 1.088171 |
| C22 | H38 | 1.091324 |
| C22 | H36 | 1.088537 |
| C23 | C28 | 1.518499 |
| C23 | H40 | 1.088895 |
| C23 | H39 | 1.088845 |
| C24 | H41 | 1.079695 |
| C25 | H42 | 1.086229 |
| C25 | H43 | 1.087362 |
| C25 | H44 | 1.089608 |
| C26 | H46 | 1.094841 |
| C26 | H45 | 1.092171 |
| C26 | C29 | 1.504296 |
| C27 | C30 | 1.503047 |
| C27 | H47 | 1.089972 |
| C28 | H49 | 1.089528 |
| C28 | H48 | 1.089647 |
| C28 | H50 | 1.088979 |
| C29 | H52 | 1.100231 |
| C29 | H51 | 1.100980 |
| C30 | H55 | 1.088053 |
| C30 | H54 | 1.089586 |
| C30 | H53 | 1.088565 |
| C31 | H58 | 1.098138 |
| C31 | H57 | 1.089256 |
| C31 | H56 | 1.097782 |
| C33 | H60 | 1.089867 |
| C33 | H61 | 1.086081 |
| C33 | H59 | 1.090030 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95470476 | Eh |
| Nuclear Repulsion | 3857.22094479 | Eh |
| Electronic Energy | -5859.17564955 | Eh |
| One Electron Energy | -10415.73448315 | Eh |
| Two Electron Energy | 4556.55883360 | Eh |
| Potential Energy | -3996.49160485 | Eh |
| Kinetic Energy | 1994.53690009 | Eh |
| Virial Ratio | 2.00371906 | |
| Dispersion correction | -0.035368535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.82872 | 6.81930 | -2.00942 |
| y | -6.00461 | 6.07668 | 0.07207 |
| z | -19.61700 | 17.69963 | -1.91737 |
| μ [Debye] | 7.06202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95470476 | Eh |
| Final Single Point Energy | -2001.99007329 | |
| Nuclear Repulsion | 3857.22094479 | Eh |
| Dispersion correction | -0.035368535 | Eh |
Report data
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