GENERAL INFO
| Title: | Spiropidion_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346922 |
| 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 | 1.734121 |
| O2 | C12 | 1.351541 |
| O2 | C21 | 1.348378 |
| O3 | C22 | 1.408365 |
| O3 | N8 | 1.415290 |
| O4 | C16 | 1.221667 |
| O5 | C21 | 1.305596 |
| O5 | C28 | 1.447383 |
| O6 | C21 | 1.196160 |
| N7 | C16 | 1.351331 |
| N7 | C17 | 1.439470 |
| N7 | C9 | 1.456997 |
| N8 | C13 | 1.454103 |
| N8 | C14 | 1.453816 |
| C9 | C11 | 1.540686 |
| C9 | C12 | 1.503260 |
| C9 | C10 | 1.539003 |
| C10 | H31 | 1.092422 |
| C10 | H30 | 1.092176 |
| C10 | C13 | 1.527548 |
| C11 | H33 | 1.092203 |
| C11 | C14 | 1.527599 |
| C11 | H32 | 1.092630 |
| C12 | C15 | 1.332286 |
| C13 | H34 | 1.090887 |
| C13 | H35 | 1.091569 |
| C14 | H36 | 1.091497 |
| C14 | H37 | 1.091505 |
| C15 | C18 | 1.468757 |
| C15 | C16 | 1.479108 |
| C17 | H39 | 1.087627 |
| C17 | H38 | 1.089232 |
| C17 | H40 | 1.092130 |
| C18 | C20 | 1.401106 |
| C18 | C19 | 1.403369 |
| C19 | C23 | 1.389402 |
| C19 | C25 | 1.499806 |
| C20 | C24 | 1.392556 |
| C20 | C26 | 1.501129 |
| C22 | H43 | 1.094661 |
| C22 | H41 | 1.094522 |
| C22 | H42 | 1.090977 |
| C23 | C27 | 1.383816 |
| C23 | H44 | 1.082513 |
| C24 | C27 | 1.381388 |
| C24 | H45 | 1.082501 |
| C25 | H46 | 1.091103 |
| C25 | H47 | 1.090383 |
| C25 | H48 | 1.089240 |
| C26 | H49 | 1.089327 |
| C26 | H51 | 1.089817 |
| C26 | H50 | 1.091690 |
| C28 | C29 | 1.504396 |
| C28 | H53 | 1.090787 |
| C28 | H52 | 1.091345 |
| C29 | H56 | 1.088714 |
| C29 | H54 | 1.090179 |
| C29 | H55 | 1.090042 |
Solvation input
| CPCM Dielectric | -0.03878752Eh |
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 | -1762.46370653 | Eh |
| Nuclear Repulsion | 3249.89226681 | Eh |
| Electronic Energy | -5012.35597335 | Eh |
| One Electron Energy | -8875.40145303 | Eh |
| Two Electron Energy | 3863.04547968 | Eh |
| Potential Energy | -3518.62081118 | Eh |
| Kinetic Energy | 1756.15710465 | Eh |
| Virial Ratio | 2.00359114 | |
| Dispersion correction | -0.037384511 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.53497 | 34.44927 | -2.08570 |
| y | -3.91606 | 2.67229 | -1.24377 |
| z | -10.96618 | 9.70819 | -1.25799 |
| μ [Debye] | 6.95156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46370653 | Eh |
| Final Single Point Energy | -1762.50109104 | |
| CPCM Dielectric | -0.03878752 | Eh |
| Nuclear Repulsion | 3249.89226681 | Eh |
| Dispersion correction | -0.037384511 | Eh |
Report data
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