GENERAL INFO
| Title: | Spiropidion_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346907 |
| 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 | 1.734374 |
| O2 | C12 | 1.354251 |
| O2 | C21 | 1.349624 |
| O3 | C22 | 1.407824 |
| O3 | N8 | 1.414274 |
| O4 | C16 | 1.221695 |
| O5 | C21 | 1.305775 |
| O5 | C28 | 1.444626 |
| O6 | C21 | 1.196233 |
| N7 | C17 | 1.439383 |
| N7 | C16 | 1.351797 |
| N7 | C9 | 1.458601 |
| N8 | C13 | 1.454053 |
| N8 | C14 | 1.453645 |
| C9 | C12 | 1.502543 |
| C9 | C10 | 1.538583 |
| C9 | C11 | 1.540100 |
| C10 | H31 | 1.092551 |
| C10 | H30 | 1.092470 |
| C10 | C13 | 1.526887 |
| C11 | C14 | 1.528064 |
| C11 | H33 | 1.092128 |
| C11 | H32 | 1.092576 |
| C12 | C15 | 1.331219 |
| C13 | H34 | 1.091254 |
| C13 | H35 | 1.091658 |
| C14 | H36 | 1.091540 |
| C14 | H37 | 1.091656 |
| C15 | C18 | 1.469415 |
| C15 | C16 | 1.478666 |
| C17 | H39 | 1.087394 |
| C17 | H38 | 1.089181 |
| C17 | H40 | 1.091808 |
| C18 | C20 | 1.401221 |
| C18 | C19 | 1.402389 |
| C19 | C23 | 1.389755 |
| C19 | C25 | 1.499135 |
| C20 | C24 | 1.392042 |
| C20 | C26 | 1.500445 |
| C22 | H43 | 1.094713 |
| C22 | H42 | 1.090921 |
| C22 | H41 | 1.094366 |
| C23 | C27 | 1.383323 |
| C23 | H44 | 1.082436 |
| C24 | C27 | 1.381607 |
| C24 | H45 | 1.082453 |
| C25 | H48 | 1.091084 |
| C25 | H46 | 1.089830 |
| C25 | H47 | 1.089206 |
| C26 | H49 | 1.089429 |
| C26 | H50 | 1.091694 |
| C26 | H51 | 1.089822 |
| C28 | H53 | 1.088129 |
| C28 | C29 | 1.507769 |
| C28 | H52 | 1.090766 |
| C29 | H56 | 1.090668 |
| C29 | H55 | 1.089541 |
| C29 | H54 | 1.090140 |
Solvation input
| CPCM Dielectric | -0.03786359Eh |
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 | -1762.46576916 | Eh |
| Nuclear Repulsion | 3217.30785856 | Eh |
| Electronic Energy | -4979.77362773 | Eh |
| One Electron Energy | -8811.19906796 | Eh |
| Two Electron Energy | 3831.42544023 | Eh |
| Potential Energy | -3518.63339762 | Eh |
| Kinetic Energy | 1756.16762846 | Eh |
| Virial Ratio | 2.00358630 | |
| Dispersion correction | -0.035324388 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.60839 | 36.42684 | -2.18155 |
| y | -12.41208 | 9.69376 | -2.71831 |
| z | -3.89746 | 4.22291 | 0.32545 |
| μ [Debye] | 8.89785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46576916 | Eh |
| Final Single Point Energy | -1762.50109355 | |
| CPCM Dielectric | -0.03786359 | Eh |
| Nuclear Repulsion | 3217.30785856 | Eh |
| Dispersion correction | -0.035324388 | Eh |
Report data
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