GENERAL INFO
| Title: | spiroxamine_CONF262_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/253450 |
| 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 | C5 | 1.422822 |
| O1 | C11 | 1.419736 |
| O2 | C12 | 1.413093 |
| O2 | C5 | 1.408415 |
| N3 | C18 | 1.453359 |
| N3 | C17 | 1.448675 |
| N3 | C16 | 1.444604 |
| C4 | C8 | 1.551752 |
| C4 | C7 | 1.532056 |
| C4 | C6 | 1.531775 |
| C4 | H22 | 1.100655 |
| C5 | C9 | 1.525368 |
| C5 | C10 | 1.520553 |
| C6 | C9 | 1.525867 |
| C6 | H24 | 1.094395 |
| C6 | H23 | 1.091488 |
| C7 | C10 | 1.526321 |
| C7 | H25 | 1.094827 |
| C7 | H26 | 1.091000 |
| C8 | C15 | 1.532236 |
| C8 | C14 | 1.531929 |
| C8 | C13 | 1.529612 |
| C9 | H28 | 1.094575 |
| C9 | H27 | 1.094169 |
| C10 | H29 | 1.094711 |
| C10 | H30 | 1.093768 |
| C11 | C16 | 1.528667 |
| C11 | C12 | 1.518914 |
| C11 | H31 | 1.093928 |
| C12 | H33 | 1.096588 |
| C12 | H32 | 1.090264 |
| C13 | H36 | 1.092819 |
| C13 | H34 | 1.091910 |
| C13 | H35 | 1.091532 |
| C14 | H37 | 1.093107 |
| C14 | H39 | 1.092598 |
| C14 | H38 | 1.090945 |
| C15 | H41 | 1.093302 |
| C15 | H40 | 1.092526 |
| C15 | H42 | 1.091100 |
| C16 | H44 | 1.100780 |
| C16 | H43 | 1.094582 |
| C17 | C19 | 1.530310 |
| C17 | H45 | 1.095956 |
| C17 | H46 | 1.095205 |
| C18 | C20 | 1.526909 |
| C18 | H48 | 1.095620 |
| C18 | H47 | 1.092669 |
| C19 | C21 | 1.521854 |
| C19 | H49 | 1.094108 |
| C19 | H50 | 1.092840 |
| C20 | H53 | 1.091748 |
| C20 | H51 | 1.091420 |
| C20 | H52 | 1.090080 |
| C21 | H55 | 1.092399 |
| C21 | H56 | 1.092173 |
| C21 | H54 | 1.090883 |
Solvation input
| CPCM Dielectric | -0.01499216Eh |
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 | -912.31165231 | Eh |
| Nuclear Repulsion | 1872.18489009 | Eh |
| Electronic Energy | -2784.49654240 | Eh |
| One Electron Energy | -4957.90347543 | Eh |
| Two Electron Energy | 2173.40693303 | Eh |
| Potential Energy | -1820.09155136 | Eh |
| Kinetic Energy | 907.77989904 | Eh |
| Virial Ratio | 2.00499213 | |
| Dispersion correction | -0.028595420 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.99315 | -2.45880 | -0.46565 |
| y | -11.91028 | 11.72378 | -0.18650 |
| z | -1.23381 | 0.90082 | -0.33298 |
| μ [Debye] | 1.53035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.31165231 | Eh |
| CPCM Dielectric | -0.01499216 | Eh |
| Nuclear Repulsion | 1872.18489009 | Eh |
| Dispersion correction | -0.028595420 | Eh |
Report data
This HTML file
