GENERAL INFO
| Title: | Spiropidion_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346930 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H27ClN2O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.729046 |
| O2 | C21 | 1.356892 |
| O2 | C12 | 1.348509 |
| O3 | C22 | 1.404202 |
| O3 | N8 | 1.405211 |
| O4 | C16 | 1.209706 |
| O5 | C28 | 1.439050 |
| O5 | C21 | 1.314587 |
| O6 | C21 | 1.188654 |
| N7 | C16 | 1.366157 |
| N7 | C17 | 1.435236 |
| N7 | C9 | 1.452593 |
| N8 | C14 | 1.450660 |
| N8 | C13 | 1.451487 |
| C9 | C12 | 1.505224 |
| C9 | C10 | 1.538753 |
| C9 | C11 | 1.539363 |
| C10 | H31 | 1.092093 |
| C10 | H30 | 1.092845 |
| C10 | C13 | 1.522313 |
| C11 | H32 | 1.092024 |
| C11 | H33 | 1.092873 |
| C11 | C14 | 1.522504 |
| C12 | C15 | 1.332525 |
| C13 | H34 | 1.096880 |
| C13 | H35 | 1.091756 |
| C14 | H36 | 1.091845 |
| C14 | H37 | 1.097647 |
| C15 | C18 | 1.468608 |
| C15 | C16 | 1.482482 |
| C17 | H38 | 1.086838 |
| C17 | H40 | 1.091411 |
| C17 | H39 | 1.092070 |
| C18 | C20 | 1.400024 |
| C18 | C19 | 1.403093 |
| C19 | C23 | 1.387208 |
| C19 | C25 | 1.499637 |
| C20 | C26 | 1.502599 |
| C20 | C24 | 1.392142 |
| C22 | H41 | 1.094700 |
| C22 | H42 | 1.094581 |
| C22 | H43 | 1.090121 |
| C23 | C27 | 1.384450 |
| C23 | H44 | 1.082149 |
| C24 | C27 | 1.379996 |
| C24 | H45 | 1.081892 |
| C25 | H46 | 1.089642 |
| C25 | H47 | 1.090523 |
| C25 | H48 | 1.089581 |
| C26 | H50 | 1.089093 |
| C26 | H51 | 1.089060 |
| C26 | H49 | 1.091006 |
| C28 | C29 | 1.507414 |
| C28 | H53 | 1.091114 |
| C28 | H52 | 1.091921 |
| C29 | H55 | 1.088368 |
| C29 | H56 | 1.089629 |
| C29 | H54 | 1.089626 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43400781 | Eh |
| Nuclear Repulsion | 3251.12966058 | Eh |
| Electronic Energy | -5013.56366839 | Eh |
| One Electron Energy | -8877.53594756 | Eh |
| Two Electron Energy | 3863.97227917 | Eh |
| Potential Energy | -3518.67633038 | Eh |
| Kinetic Energy | 1756.24232256 | Eh |
| Virial Ratio | 2.00352553 | |
| Dispersion correction | -0.037291181 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.35506 | 34.82898 | -1.52608 |
| y | -1.24214 | 0.85192 | -0.39022 |
| z | -11.13463 | 10.18066 | -0.95397 |
| μ [Debye] | 4.68081 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43400781 | Eh |
| Final Single Point Energy | -1762.47129899 | |
| Nuclear Repulsion | 3251.12966058 | Eh |
| Dispersion correction | -0.037291181 | Eh |
Report data
This HTML file
