GENERAL INFO
| Title: | Spiropidion_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346918 |
| 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 | 1.734362 |
| O2 | C12 | 1.354522 |
| O2 | C21 | 1.347703 |
| O3 | N8 | 1.415393 |
| O3 | C22 | 1.408021 |
| O4 | C16 | 1.221630 |
| O5 | C21 | 1.305589 |
| O5 | C28 | 1.443058 |
| O6 | C21 | 1.196451 |
| N7 | C16 | 1.350750 |
| N7 | C17 | 1.440031 |
| N7 | C9 | 1.457320 |
| N8 | C14 | 1.454466 |
| N8 | C13 | 1.453385 |
| C9 | C10 | 1.540252 |
| C9 | C12 | 1.503080 |
| C9 | C11 | 1.539317 |
| C10 | H30 | 1.092112 |
| C10 | C13 | 1.528421 |
| C10 | H31 | 1.092569 |
| C11 | H32 | 1.092362 |
| C11 | H33 | 1.092166 |
| C11 | C14 | 1.526937 |
| C12 | C15 | 1.330737 |
| C13 | H34 | 1.091331 |
| C13 | H35 | 1.091399 |
| C14 | H36 | 1.091622 |
| C14 | H37 | 1.091302 |
| C15 | C18 | 1.468916 |
| C15 | C16 | 1.480041 |
| C17 | H39 | 1.087483 |
| C17 | H40 | 1.087728 |
| C17 | H38 | 1.091634 |
| C18 | C19 | 1.400855 |
| C18 | C20 | 1.401786 |
| C19 | C23 | 1.391693 |
| C19 | C25 | 1.500628 |
| C20 | C24 | 1.390023 |
| C20 | C26 | 1.499880 |
| C22 | H41 | 1.090907 |
| C22 | H43 | 1.094742 |
| C22 | H42 | 1.094437 |
| C23 | C27 | 1.382107 |
| C23 | H44 | 1.082500 |
| C24 | H45 | 1.082507 |
| C24 | C27 | 1.382865 |
| C25 | H46 | 1.091638 |
| C25 | H47 | 1.089254 |
| C25 | H48 | 1.090129 |
| C26 | H51 | 1.091272 |
| C26 | H50 | 1.089741 |
| C26 | H49 | 1.089339 |
| C28 | H53 | 1.090614 |
| C28 | H52 | 1.090632 |
| C28 | C29 | 1.504811 |
| C29 | H54 | 1.089819 |
| C29 | H55 | 1.089596 |
| C29 | H56 | 1.089588 |
Solvation input
| CPCM Dielectric | -0.03908910Eh |
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 | -1762.46710951 | Eh |
| Nuclear Repulsion | 3203.50339631 | Eh |
| Electronic Energy | -4965.97050582 | Eh |
| One Electron Energy | -8783.57000845 | Eh |
| Two Electron Energy | 3817.59950263 | Eh |
| Potential Energy | -3518.64203786 | Eh |
| Kinetic Energy | 1756.17492835 | Eh |
| Virial Ratio | 2.00358289 | |
| Dispersion correction | -0.034743475 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.96481 | 35.67864 | -2.28617 |
| y | -13.77920 | 11.06003 | -2.71916 |
| z | -2.47344 | 1.63931 | -0.83413 |
| μ [Debye] | 9.27536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46710951 | Eh |
| Final Single Point Energy | -1762.50185299 | |
| CPCM Dielectric | -0.0390891 | Eh |
| Nuclear Repulsion | 3203.50339631 | Eh |
| Dispersion correction | -0.034743475 | Eh |
Report data
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