GENERAL INFO
| Title: | Spiroxamine_0a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285160 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C18H36NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.524361 |
| C1 | H23 | 1.090852 |
| C1 | H24 | 1.090585 |
| C1 | H22 | 1.088159 |
| C2 | C3 | 1.517915 |
| C2 | H26 | 1.094146 |
| C2 | H25 | 1.091442 |
| C3 | N4 | 1.498662 |
| C3 | H27 | 1.089583 |
| C3 | H28 | 1.089491 |
| N4 | C5 | 1.500303 |
| N4 | C7 | 1.493566 |
| N4 | H57 | 1.029880 |
| C5 | C6 | 1.513254 |
| C5 | H30 | 1.089660 |
| C5 | H29 | 1.087933 |
| C6 | H33 | 1.089703 |
| C6 | H31 | 1.089234 |
| C6 | H32 | 1.088700 |
| C7 | C8 | 1.534256 |
| C7 | H35 | 1.089879 |
| C7 | H34 | 1.088246 |
| C8 | C9 | 1.526296 |
| C8 | O21 | 1.413318 |
| C8 | H36 | 1.090526 |
| C9 | O10 | 1.406698 |
| C9 | H37 | 1.092666 |
| C9 | H38 | 1.088903 |
| O10 | C11 | 1.411526 |
| C11 | C12 | 1.517809 |
| C11 | C16 | 1.512226 |
| C11 | O21 | 1.455667 |
| C12 | C13 | 1.526530 |
| C12 | H40 | 1.091881 |
| C12 | H39 | 1.090445 |
| C13 | C14 | 1.538166 |
| C13 | H42 | 1.093200 |
| C13 | H41 | 1.088043 |
| C14 | C17 | 1.562919 |
| C14 | C15 | 1.539936 |
| C14 | H43 | 1.094140 |
| C15 | C16 | 1.531633 |
| C15 | H45 | 1.092463 |
| C15 | H44 | 1.090356 |
| C16 | H47 | 1.094120 |
| C16 | H46 | 1.089714 |
| C17 | C19 | 1.535401 |
| C17 | C18 | 1.533574 |
| C17 | C20 | 1.532381 |
| C18 | H50 | 1.091318 |
| C18 | H48 | 1.091255 |
| C18 | H49 | 1.090793 |
| C19 | H53 | 1.091516 |
| C19 | H51 | 1.091188 |
| C19 | H52 | 1.091106 |
| C20 | H55 | 1.092177 |
| C20 | H54 | 1.091170 |
| C20 | H56 | 1.090928 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.68814177 | Eh |
| Nuclear Repulsion | 1929.27382445 | Eh |
| Electronic Energy | -2841.96196622 | Eh |
| One Electron Energy | -5050.66723504 | Eh |
| Two Electron Energy | 2208.70526882 | Eh |
| Potential Energy | -1820.21274326 | Eh |
| Kinetic Energy | 907.52460149 | Eh |
| Virial Ratio | 2.00568970 | |
| Dispersion correction | -0.030850811 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.20108 | -2.31245 | -4.51353 |
| y | 11.48461 | -11.63659 | -0.15198 |
| z | 1.66753 | -1.32177 | 0.34576 |
| μ [Debye] | 11.51257 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.68814177 | Eh |
| Final Single Point Energy | -912.72141968 | |
| Nuclear Repulsion | 1929.27382445 | Eh |
| Zero point vibrational energy | 0.53484954 | Eh |
| Dispersion correction | -0.030850811 | Eh |
| Total enthalpy | -912.16261203 | Eh |
| Final Gibbs free energy | -912.23490879 | Eh |
Report data
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