GENERAL INFO
| Title: | tolpyralate_CONF272_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376164 |
| 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 | C25 | 1.785547 |
| S1 | O5 | 1.454859 |
| S1 | O4 | 1.455081 |
| S1 | C15 | 1.784663 |
| O2 | C26 | 1.429746 |
| O2 | C16 | 1.354773 |
| O3 | C21 | 1.337569 |
| O3 | C27 | 1.427417 |
| O6 | C18 | 1.210375 |
| O7 | C27 | 1.401855 |
| O7 | C32 | 1.339728 |
| O8 | C29 | 1.399110 |
| O8 | C31 | 1.401178 |
| O9 | C32 | 1.313979 |
| O9 | C33 | 1.424472 |
| O10 | C32 | 1.197103 |
| N11 | C21 | 1.341937 |
| N11 | N12 | 1.337207 |
| N11 | C23 | 1.448254 |
| N12 | C24 | 1.308922 |
| C13 | C16 | 1.396977 |
| C13 | C14 | 1.396817 |
| C13 | C22 | 1.502855 |
| C14 | C19 | 1.389650 |
| C14 | C18 | 1.499674 |
| C15 | C16 | 1.393054 |
| C15 | C20 | 1.386234 |
| C17 | C21 | 1.387168 |
| C17 | C24 | 1.411446 |
| C17 | C18 | 1.460178 |
| C19 | C20 | 1.380476 |
| C19 | H34 | 1.080802 |
| C20 | H35 | 1.080988 |
| C22 | H37 | 1.087654 |
| C22 | H36 | 1.089181 |
| C22 | H38 | 1.090910 |
| C23 | H40 | 1.090614 |
| C23 | H39 | 1.088991 |
| C23 | C28 | 1.517634 |
| C24 | H41 | 1.078602 |
| C25 | H42 | 1.087333 |
| C25 | H43 | 1.086204 |
| C25 | H44 | 1.089639 |
| C26 | H46 | 1.092766 |
| C26 | H45 | 1.094836 |
| C26 | C29 | 1.512585 |
| C27 | H47 | 1.094697 |
| C27 | C30 | 1.504468 |
| C28 | H49 | 1.088307 |
| C28 | H48 | 1.089778 |
| C28 | H50 | 1.088215 |
| C29 | H52 | 1.093036 |
| C29 | H51 | 1.098840 |
| C30 | H55 | 1.088569 |
| C30 | H54 | 1.088911 |
| C30 | H53 | 1.089910 |
| C31 | H56 | 1.094434 |
| C31 | H57 | 1.097721 |
| C31 | H58 | 1.089999 |
| C33 | H60 | 1.089473 |
| C33 | H61 | 1.085402 |
| C33 | H59 | 1.089482 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94598170 | Eh |
| Nuclear Repulsion | 4109.55788523 | Eh |
| Electronic Energy | -6111.50386693 | Eh |
| One Electron Energy | -10919.49443898 | Eh |
| Two Electron Energy | 4807.99057205 | Eh |
| Potential Energy | -3996.50121369 | Eh |
| Kinetic Energy | 1994.55523199 | Eh |
| Virial Ratio | 2.00370546 | |
| Dispersion correction | -0.043278330 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.07112 | -0.52965 | -0.60077 |
| y | -17.35263 | 16.81546 | -0.53717 |
| z | -5.48618 | 5.25903 | -0.22715 |
| μ [Debye] | 2.12825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9459817 | Eh |
| Final Single Point Energy | -2001.98926003 | |
| Nuclear Repulsion | 4109.55788523 | Eh |
| Dispersion correction | -0.043278330 | Eh |
Report data
This HTML file
