GENERAL INFO
| Title: | tolpyralate_CONF127_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376180 |
| 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 | 1.456125 |
| S1 | C15 | 1.785910 |
| S1 | O5 | 1.455357 |
| S1 | C25 | 1.784822 |
| O2 | C16 | 1.353325 |
| O2 | C26 | 1.424637 |
| O3 | C21 | 1.333798 |
| O3 | C27 | 1.414414 |
| O6 | C18 | 1.213579 |
| O7 | C27 | 1.418716 |
| O7 | C32 | 1.333717 |
| O8 | C31 | 1.405483 |
| O8 | C29 | 1.396570 |
| O9 | C32 | 1.319821 |
| O9 | C33 | 1.422604 |
| O10 | C32 | 1.197031 |
| N11 | N12 | 1.340579 |
| N11 | C23 | 1.449941 |
| N11 | C21 | 1.339064 |
| N12 | C24 | 1.307372 |
| C13 | C14 | 1.396911 |
| C13 | C22 | 1.501651 |
| C13 | C16 | 1.397168 |
| C14 | C19 | 1.389193 |
| C14 | C18 | 1.500311 |
| C15 | C20 | 1.384484 |
| C15 | C16 | 1.393579 |
| C17 | C24 | 1.413801 |
| C17 | C21 | 1.392568 |
| C17 | C18 | 1.451352 |
| C19 | H34 | 1.082536 |
| C19 | C20 | 1.382505 |
| C20 | H35 | 1.080927 |
| C22 | H38 | 1.088391 |
| C22 | H36 | 1.090763 |
| C22 | H37 | 1.088181 |
| C23 | H40 | 1.087855 |
| C23 | H39 | 1.090358 |
| C23 | C28 | 1.518075 |
| C24 | H41 | 1.078954 |
| C25 | H42 | 1.085228 |
| C25 | H43 | 1.089397 |
| C25 | H44 | 1.087538 |
| C26 | H45 | 1.095862 |
| C26 | H46 | 1.092595 |
| C26 | C29 | 1.514942 |
| C27 | C30 | 1.504491 |
| C27 | H47 | 1.089721 |
| C28 | H50 | 1.089078 |
| C28 | H48 | 1.089824 |
| C28 | H49 | 1.088734 |
| C29 | H51 | 1.100947 |
| C29 | H52 | 1.093257 |
| C30 | H54 | 1.089642 |
| C30 | H55 | 1.088455 |
| C30 | H53 | 1.088675 |
| C31 | H57 | 1.097909 |
| C31 | H56 | 1.092800 |
| C31 | H58 | 1.089559 |
| C33 | H60 | 1.086201 |
| C33 | H61 | 1.090120 |
| C33 | H59 | 1.090078 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95499645 | Eh |
| Nuclear Repulsion | 3860.73506953 | Eh |
| Electronic Energy | -5862.69006599 | Eh |
| One Electron Energy | -10422.62655252 | Eh |
| Two Electron Energy | 4559.93648653 | Eh |
| Potential Energy | -3996.48847915 | Eh |
| Kinetic Energy | 1994.53348269 | Eh |
| Virial Ratio | 2.00372093 | |
| Dispersion correction | -0.036860386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.00624 | 2.52126 | -2.48499 |
| y | 2.23356 | -2.15245 | 0.08112 |
| z | -18.22072 | 16.71795 | -1.50277 |
| μ [Debye] | 7.38438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95499645 | Eh |
| Final Single Point Energy | -2001.99185684 | |
| Nuclear Repulsion | 3860.73506953 | Eh |
| Dispersion correction | -0.036860386 | Eh |
Report data
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