GENERAL INFO
| Title: | Spiropidion_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346905 |
| 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 | 1.733818 |
| O2 | C12 | 1.351099 |
| O2 | C21 | 1.349828 |
| O3 | C22 | 1.408531 |
| O3 | N8 | 1.416144 |
| O4 | C16 | 1.221531 |
| O5 | C21 | 1.305907 |
| O5 | C28 | 1.446683 |
| O6 | C21 | 1.195817 |
| N7 | C16 | 1.352322 |
| N7 | C17 | 1.439057 |
| N7 | C9 | 1.457010 |
| N8 | C13 | 1.453881 |
| N8 | C14 | 1.453841 |
| C9 | C11 | 1.540564 |
| C9 | C12 | 1.502738 |
| C9 | C10 | 1.539206 |
| C10 | H31 | 1.092505 |
| C10 | H30 | 1.092143 |
| C10 | C13 | 1.527549 |
| C11 | H33 | 1.092101 |
| C11 | C14 | 1.527497 |
| C11 | H32 | 1.092672 |
| C12 | C15 | 1.332218 |
| C13 | H34 | 1.090936 |
| C13 | H35 | 1.091584 |
| C14 | H36 | 1.091491 |
| C14 | H37 | 1.091469 |
| C15 | C18 | 1.468630 |
| C15 | C16 | 1.478475 |
| C17 | H38 | 1.087180 |
| C17 | H40 | 1.089576 |
| C17 | H39 | 1.091773 |
| C18 | C20 | 1.401401 |
| C18 | C19 | 1.403497 |
| C19 | C23 | 1.389247 |
| C19 | C25 | 1.499672 |
| C20 | C24 | 1.392610 |
| C20 | C26 | 1.501408 |
| C22 | H43 | 1.094536 |
| C22 | H42 | 1.090960 |
| C22 | H41 | 1.094460 |
| C23 | C27 | 1.383917 |
| C23 | H44 | 1.082507 |
| C24 | C27 | 1.381290 |
| C24 | H45 | 1.082455 |
| C25 | H48 | 1.091039 |
| C25 | H46 | 1.090272 |
| C25 | H47 | 1.089126 |
| C26 | H49 | 1.089327 |
| C26 | H51 | 1.089723 |
| C26 | H50 | 1.091625 |
| C28 | C29 | 1.504342 |
| C28 | H53 | 1.090692 |
| C28 | H52 | 1.091403 |
| C29 | H56 | 1.088927 |
| C29 | H54 | 1.090101 |
| C29 | H55 | 1.090155 |
Solvation input
| CPCM Dielectric | -0.03830218Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.46336278 | Eh |
| Nuclear Repulsion | 3252.56209259 | Eh |
| Electronic Energy | -5015.02545537 | Eh |
| One Electron Energy | -8880.78321074 | Eh |
| Two Electron Energy | 3865.75775537 | Eh |
| Potential Energy | -3518.62299940 | Eh |
| Kinetic Energy | 1756.15963662 | Eh |
| Virial Ratio | 2.00358949 | |
| Dispersion correction | -0.037480228 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.61504 | 34.51487 | -2.10017 |
| y | -3.84724 | 2.57640 | -1.27084 |
| z | -10.88529 | 9.63973 | -1.24556 |
| μ [Debye] | 6.99673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46336278 | Eh |
| Final Single Point Energy | -1762.50084301 | |
| CPCM Dielectric | -0.03830218 | Eh |
| Nuclear Repulsion | 3252.56209259 | Eh |
| Dispersion correction | -0.037480228 | Eh |
Report data
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