GENERAL INFO
| Title: | spiroxamine_CONF274_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/253437 |
| 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 | 1.421858 |
| O1 | C11 | 1.418179 |
| O2 | C12 | 1.414123 |
| O2 | C5 | 1.408098 |
| N3 | C17 | 1.460785 |
| N3 | C18 | 1.453071 |
| N3 | C16 | 1.447462 |
| C4 | C8 | 1.551940 |
| C4 | C6 | 1.532074 |
| C4 | C7 | 1.531846 |
| C4 | H22 | 1.100402 |
| C5 | C9 | 1.524961 |
| C5 | C10 | 1.519905 |
| C6 | C9 | 1.526671 |
| C6 | H24 | 1.094224 |
| C6 | H23 | 1.091445 |
| C7 | C10 | 1.526354 |
| C7 | H25 | 1.094408 |
| C7 | H26 | 1.090978 |
| C8 | C15 | 1.532247 |
| C8 | C14 | 1.531781 |
| C8 | C13 | 1.529560 |
| C9 | H28 | 1.094556 |
| C9 | H27 | 1.094201 |
| C10 | H29 | 1.094631 |
| C10 | H30 | 1.093765 |
| C11 | C16 | 1.526651 |
| C11 | C12 | 1.520357 |
| C11 | H31 | 1.094001 |
| C12 | H33 | 1.096705 |
| C12 | H32 | 1.090153 |
| C13 | H36 | 1.092856 |
| C13 | H34 | 1.091725 |
| C13 | H35 | 1.091488 |
| C14 | H37 | 1.093137 |
| C14 | H39 | 1.092474 |
| C14 | H38 | 1.090898 |
| C15 | H40 | 1.093306 |
| C15 | H42 | 1.092430 |
| C15 | H41 | 1.090992 |
| C16 | H44 | 1.102796 |
| C16 | H43 | 1.094147 |
| C17 | C19 | 1.523865 |
| C17 | H46 | 1.096925 |
| C17 | H45 | 1.096441 |
| C18 | C20 | 1.518428 |
| C18 | H47 | 1.102919 |
| C18 | H48 | 1.092612 |
| C19 | C21 | 1.520608 |
| C19 | H49 | 1.094518 |
| C19 | H50 | 1.093244 |
| C20 | H52 | 1.091270 |
| C20 | H53 | 1.091194 |
| C20 | H51 | 1.091055 |
| C21 | H55 | 1.092190 |
| C21 | H56 | 1.092117 |
| C21 | H54 | 1.090771 |
Solvation input
| CPCM Dielectric | -0.01489516Eh |
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 | -912.31454741 | Eh |
| Nuclear Repulsion | 1867.32868519 | Eh |
| Electronic Energy | -2779.64323260 | Eh |
| One Electron Energy | -4948.12646454 | Eh |
| Two Electron Energy | 2168.48323194 | Eh |
| Potential Energy | -1820.10092129 | Eh |
| Kinetic Energy | 907.78637388 | Eh |
| Virial Ratio | 2.00498815 | |
| Dispersion correction | -0.028356673 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.59662 | -0.95899 | -0.36237 |
| y | -8.27281 | 7.89328 | -0.37953 |
| z | 0.06779 | -0.14408 | -0.07628 |
| μ [Debye] | 1.34782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.31454741 | Eh |
| CPCM Dielectric | -0.01489516 | Eh |
| Nuclear Repulsion | 1867.32868519 | Eh |
| Dispersion correction | -0.028356673 | Eh |
Report data
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