GENERAL INFO
| Title: | Spiropidion_CONF27_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346931 |
| 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 | 1.728934 |
| O2 | C21 | 1.355709 |
| O2 | C12 | 1.349983 |
| O3 | C22 | 1.404220 |
| O3 | N8 | 1.405238 |
| O4 | C16 | 1.209602 |
| O5 | C28 | 1.437699 |
| O5 | C21 | 1.315665 |
| O6 | C21 | 1.188656 |
| N7 | C16 | 1.366300 |
| N7 | C17 | 1.435337 |
| N7 | C9 | 1.452767 |
| N8 | C14 | 1.450539 |
| N8 | C13 | 1.451567 |
| C9 | C12 | 1.504531 |
| C9 | C10 | 1.538213 |
| C9 | C11 | 1.539774 |
| C10 | H31 | 1.092102 |
| C10 | H30 | 1.092922 |
| C10 | C13 | 1.522381 |
| C11 | H32 | 1.091956 |
| C11 | H33 | 1.092940 |
| C11 | C14 | 1.522337 |
| C12 | C15 | 1.331834 |
| C13 | H34 | 1.096955 |
| C13 | H35 | 1.091730 |
| C14 | H36 | 1.091880 |
| C14 | H37 | 1.097658 |
| C15 | C18 | 1.468360 |
| C15 | C16 | 1.482792 |
| C17 | H38 | 1.086856 |
| C17 | H40 | 1.091317 |
| C17 | H39 | 1.092124 |
| C18 | C20 | 1.400412 |
| C18 | C19 | 1.402923 |
| C19 | C23 | 1.387480 |
| C19 | C25 | 1.499680 |
| C20 | C26 | 1.502362 |
| C20 | C24 | 1.391676 |
| C22 | H41 | 1.094744 |
| C22 | H42 | 1.094551 |
| C22 | H43 | 1.090113 |
| C23 | C27 | 1.384006 |
| C23 | H44 | 1.082145 |
| C24 | C27 | 1.380135 |
| C24 | H45 | 1.081858 |
| C25 | H46 | 1.089763 |
| C25 | H47 | 1.090343 |
| C25 | H48 | 1.089644 |
| C26 | H51 | 1.089165 |
| C26 | H49 | 1.089023 |
| C26 | H50 | 1.091030 |
| C28 | H52 | 1.092251 |
| C28 | C29 | 1.508126 |
| C28 | H53 | 1.091078 |
| C29 | H55 | 1.088835 |
| C29 | H56 | 1.089666 |
| C29 | H54 | 1.089784 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43399908 | Eh |
| Nuclear Repulsion | 3248.97460588 | Eh |
| Electronic Energy | -5011.40860496 | Eh |
| One Electron Energy | -8873.23152949 | Eh |
| Two Electron Energy | 3861.82292453 | Eh |
| Potential Energy | -3518.67458860 | Eh |
| Kinetic Energy | 1756.24058951 | Eh |
| Virial Ratio | 2.00352652 | |
| Dispersion correction | -0.037117573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.97634 | 35.39517 | -1.58117 |
| y | -1.81388 | 1.41279 | -0.40109 |
| z | -11.72427 | 10.73454 | -0.98973 |
| μ [Debye] | 4.84980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43399908 | Eh |
| Final Single Point Energy | -1762.47111666 | |
| Nuclear Repulsion | 3248.97460588 | Eh |
| Dispersion correction | -0.037117573 | Eh |
Report data
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