GENERAL INFO
| Title: | spiroxamine_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/253109 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.417494 |
| O1 | C5 | 1.417490 |
| O2 | C12 | 1.414267 |
| O2 | C5 | 1.411695 |
| N3 | C18 | 1.455368 |
| N3 | C17 | 1.453886 |
| N3 | C16 | 1.450686 |
| C4 | C8 | 1.552580 |
| C4 | C7 | 1.532365 |
| C4 | C6 | 1.532186 |
| C4 | H22 | 1.100355 |
| C5 | C10 | 1.522393 |
| C5 | C9 | 1.520815 |
| C6 | C9 | 1.525708 |
| C6 | H24 | 1.093879 |
| C6 | H23 | 1.091510 |
| C7 | C10 | 1.527452 |
| C7 | H25 | 1.094584 |
| C7 | H26 | 1.091079 |
| C8 | C14 | 1.531986 |
| C8 | C15 | 1.531769 |
| C8 | C13 | 1.530285 |
| C9 | H28 | 1.094678 |
| C9 | H27 | 1.094002 |
| C10 | H29 | 1.094533 |
| C10 | H30 | 1.094459 |
| C11 | C16 | 1.519794 |
| C11 | C12 | 1.516606 |
| C11 | H31 | 1.099866 |
| C12 | H32 | 1.095086 |
| C12 | H33 | 1.090879 |
| C13 | H34 | 1.092792 |
| C13 | H35 | 1.091878 |
| C13 | H36 | 1.091441 |
| C14 | H39 | 1.093113 |
| C14 | H38 | 1.092672 |
| C14 | H37 | 1.090806 |
| C15 | H41 | 1.093234 |
| C15 | H40 | 1.092630 |
| C15 | H42 | 1.090855 |
| C16 | H43 | 1.097933 |
| C16 | H44 | 1.093462 |
| C17 | C19 | 1.522694 |
| C17 | H45 | 1.102271 |
| C17 | H46 | 1.094112 |
| C18 | C20 | 1.526257 |
| C18 | H48 | 1.094157 |
| C18 | H47 | 1.090664 |
| C19 | C21 | 1.520917 |
| C19 | H49 | 1.094087 |
| C19 | H50 | 1.093488 |
| C20 | H52 | 1.091480 |
| C20 | H53 | 1.091461 |
| C20 | H51 | 1.091265 |
| C21 | H56 | 1.092023 |
| C21 | H54 | 1.091911 |
| C21 | H55 | 1.090770 |
Solvation input
| CPCM Dielectric | -0.01513548Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.31380559 | Eh |
| Nuclear Repulsion | 1912.77464046 | Eh |
| Electronic Energy | -2825.08844606 | Eh |
| One Electron Energy | -5039.39161898 | Eh |
| Two Electron Energy | 2214.30317292 | Eh |
| Potential Energy | -1820.10763469 | Eh |
| Kinetic Energy | 907.79382910 | Eh |
| Virial Ratio | 2.00497908 | |
| Dispersion correction | -0.029609770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.95035 | -1.63424 | -0.68389 |
| y | -12.72069 | 12.41260 | -0.30809 |
| z | -2.23706 | 1.91382 | -0.32324 |
| μ [Debye] | 2.07605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.31380559 | Eh |
| CPCM Dielectric | -0.01513548 | Eh |
| Nuclear Repulsion | 1912.77464046 | Eh |
| Dispersion correction | -0.029609770 | Eh |
Report data
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