GENERAL INFO
| Title: | tolpyralate_CONF915_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/295903 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H28N2O9S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.789885 |
| S1 | C25 | 1.786505 |
| S1 | O5 | 1.454847 |
| S1 | O4 | 1.454580 |
| O2 | C26 | 1.431843 |
| O2 | C16 | 1.355772 |
| O3 | C27 | 1.416575 |
| O3 | C21 | 1.329824 |
| O6 | C18 | 1.215165 |
| O7 | C27 | 1.417414 |
| O7 | C32 | 1.329280 |
| O8 | C31 | 1.401136 |
| O8 | C29 | 1.398194 |
| O9 | C33 | 1.421744 |
| O9 | C32 | 1.318495 |
| O10 | C32 | 1.199344 |
| N11 | C23 | 1.448033 |
| N11 | N12 | 1.344072 |
| N11 | C21 | 1.337295 |
| N12 | C24 | 1.305775 |
| C13 | C22 | 1.502420 |
| C13 | C16 | 1.397687 |
| C13 | C14 | 1.396899 |
| C14 | C18 | 1.502301 |
| C14 | C19 | 1.387105 |
| C15 | C16 | 1.398633 |
| C15 | C20 | 1.385628 |
| C17 | C18 | 1.447171 |
| C17 | C24 | 1.415112 |
| C17 | C21 | 1.394599 |
| C19 | C20 | 1.381454 |
| C19 | H34 | 1.081737 |
| C20 | H35 | 1.080817 |
| C22 | H36 | 1.090244 |
| C22 | H37 | 1.087857 |
| C22 | H38 | 1.086829 |
| C23 | C28 | 1.517678 |
| C23 | H39 | 1.091573 |
| C23 | H40 | 1.087929 |
| C24 | H41 | 1.079943 |
| C25 | H44 | 1.089587 |
| C25 | H42 | 1.087374 |
| C25 | H43 | 1.085744 |
| C26 | C29 | 1.508390 |
| C26 | H45 | 1.090596 |
| C26 | H46 | 1.090091 |
| C27 | C30 | 1.504100 |
| C27 | H47 | 1.090056 |
| C28 | H50 | 1.089761 |
| C28 | H49 | 1.088901 |
| C28 | H48 | 1.087881 |
| C29 | H52 | 1.102249 |
| C29 | H51 | 1.100770 |
| C30 | H53 | 1.089697 |
| C30 | H55 | 1.088786 |
| C30 | H54 | 1.086550 |
| C31 | H56 | 1.098090 |
| C31 | H57 | 1.097685 |
| C31 | H58 | 1.088975 |
| C33 | H60 | 1.090526 |
| C33 | H61 | 1.089860 |
| C33 | H59 | 1.086030 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95134172 | Eh |
| Nuclear Repulsion | 3894.93046410 | Eh |
| Electronic Energy | -5896.88180582 | Eh |
| One Electron Energy | -10491.21921018 | Eh |
| Two Electron Energy | 4594.33740436 | Eh |
| Potential Energy | -3996.47309731 | Eh |
| Kinetic Energy | 1994.52175559 | Eh |
| Virial Ratio | 2.00372500 | |
| Dispersion correction | -0.037952236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.72926 | 10.59360 | -2.13566 |
| y | -19.34840 | 18.26150 | -1.08690 |
| z | 4.93765 | -3.92027 | 1.01738 |
| μ [Debye] | 6.61720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95134172 | Eh |
| Nuclear Repulsion | 3894.9304641 | Eh |
| Dispersion correction | -0.037952236 | Eh |
Report data
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