GENERAL INFO
| Title: | tolpyralate_CONF996_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376127 |
| 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 | 1.455522 |
| S1 | O5 | 1.454683 |
| S1 | C15 | 1.785271 |
| S1 | C25 | 1.786838 |
| O2 | C16 | 1.354103 |
| O2 | C26 | 1.426673 |
| O3 | C21 | 1.333640 |
| O3 | C27 | 1.414874 |
| O6 | C18 | 1.212587 |
| O7 | C27 | 1.417875 |
| O7 | C32 | 1.335077 |
| O8 | C29 | 1.398150 |
| O8 | C31 | 1.397240 |
| O9 | C32 | 1.319263 |
| O9 | C33 | 1.422887 |
| O10 | C32 | 1.196588 |
| N11 | C23 | 1.448614 |
| N11 | N12 | 1.341374 |
| N11 | C21 | 1.338679 |
| N12 | C24 | 1.308447 |
| C13 | C16 | 1.397193 |
| C13 | C14 | 1.396268 |
| C13 | C22 | 1.502284 |
| C14 | C19 | 1.387038 |
| C14 | C18 | 1.502101 |
| C15 | C16 | 1.395358 |
| C15 | C20 | 1.384826 |
| C17 | C18 | 1.449479 |
| C17 | C21 | 1.390057 |
| C17 | C24 | 1.413317 |
| C19 | H34 | 1.082415 |
| C19 | C20 | 1.382408 |
| C20 | H35 | 1.080847 |
| C22 | H36 | 1.091400 |
| C22 | H38 | 1.086430 |
| C22 | H37 | 1.089309 |
| C23 | C28 | 1.517750 |
| C23 | H40 | 1.088779 |
| C23 | H39 | 1.087874 |
| C24 | H41 | 1.079361 |
| C25 | H44 | 1.087331 |
| C25 | H42 | 1.089609 |
| C25 | H43 | 1.085931 |
| C26 | H45 | 1.092056 |
| C26 | H46 | 1.095285 |
| C26 | C29 | 1.504094 |
| C27 | H47 | 1.090215 |
| C27 | C30 | 1.503961 |
| C28 | H49 | 1.089382 |
| C28 | H48 | 1.089594 |
| C28 | H50 | 1.088751 |
| C29 | H52 | 1.100268 |
| C29 | H51 | 1.100871 |
| C30 | H54 | 1.089485 |
| C30 | H53 | 1.088533 |
| C30 | H55 | 1.088218 |
| C31 | H56 | 1.089154 |
| C31 | H58 | 1.097665 |
| C31 | H57 | 1.098097 |
| C33 | H60 | 1.089870 |
| C33 | H61 | 1.089919 |
| C33 | H59 | 1.086036 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95470990 | Eh |
| Nuclear Repulsion | 3859.32153282 | Eh |
| Electronic Energy | -5861.27624271 | Eh |
| One Electron Energy | -10420.04798432 | Eh |
| Two Electron Energy | 4558.77174161 | Eh |
| Potential Energy | -3996.50140617 | Eh |
| Kinetic Energy | 1994.54669627 | Eh |
| Virial Ratio | 2.00371413 | |
| Dispersion correction | -0.035177768 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.78283 | 5.85164 | -1.93119 |
| y | -0.76120 | 1.07263 | 0.31143 |
| z | -18.49617 | 16.90637 | -1.58980 |
| μ [Debye] | 6.40711 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9547099 | Eh |
| Final Single Point Energy | -2001.98988766 | |
| Nuclear Repulsion | 3859.32153282 | Eh |
| Dispersion correction | -0.035177768 | Eh |
Report data
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