GENERAL INFO
| Title: | spiroxamine_CONF150_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434136 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.404195 |
| O1 | C11 | 1.408368 |
| O2 | C5 | 1.409662 |
| O2 | C12 | 1.405556 |
| N3 | C18 | 1.449559 |
| N3 | C16 | 1.442106 |
| N3 | C17 | 1.453326 |
| C4 | C7 | 1.532745 |
| C4 | H22 | 1.100900 |
| C4 | C6 | 1.532192 |
| C4 | C8 | 1.552460 |
| C5 | C10 | 1.517157 |
| C5 | C9 | 1.527611 |
| C6 | H23 | 1.091188 |
| C6 | C9 | 1.525762 |
| C6 | H24 | 1.093578 |
| C7 | C10 | 1.526807 |
| C7 | H25 | 1.093601 |
| C7 | H26 | 1.091028 |
| C8 | C15 | 1.532422 |
| C8 | C14 | 1.530478 |
| C8 | C13 | 1.532288 |
| C9 | H28 | 1.094160 |
| C9 | H27 | 1.094478 |
| C10 | H29 | 1.093864 |
| C10 | H30 | 1.092527 |
| C11 | H31 | 1.100166 |
| C11 | C12 | 1.536393 |
| C11 | C16 | 1.524738 |
| C12 | H32 | 1.096872 |
| C12 | H33 | 1.094333 |
| C13 | H35 | 1.092570 |
| C13 | H34 | 1.091796 |
| C13 | H36 | 1.090096 |
| C14 | H39 | 1.090774 |
| C14 | H38 | 1.090834 |
| C14 | H37 | 1.092071 |
| C15 | H42 | 1.090175 |
| C15 | H41 | 1.091719 |
| C15 | H40 | 1.092581 |
| C16 | H43 | 1.096004 |
| C16 | H44 | 1.094213 |
| C17 | C19 | 1.523160 |
| C17 | H46 | 1.100340 |
| C17 | H45 | 1.093043 |
| C18 | H48 | 1.102980 |
| C18 | H47 | 1.093570 |
| C18 | C20 | 1.521896 |
| C19 | H49 | 1.092134 |
| C19 | H50 | 1.093430 |
| C19 | C21 | 1.521666 |
| C20 | H53 | 1.089547 |
| C20 | H52 | 1.090335 |
| C20 | H51 | 1.089601 |
| C21 | H55 | 1.090329 |
| C21 | H54 | 1.089586 |
| C21 | H56 | 1.091352 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29483227 | Eh |
| Nuclear Repulsion | 1937.67778967 | Eh |
| Electronic Energy | -2849.97262195 | Eh |
| One Electron Energy | -5088.33627807 | Eh |
| Two Electron Energy | 2238.36365613 | Eh |
| Potential Energy | -1820.13020961 | Eh |
| Kinetic Energy | 907.83537733 | Eh |
| Virial Ratio | 2.00491218 | |
| Dispersion correction | -0.030091681 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.20934 | -3.20899 | 0.00035 |
| y | -14.59069 | 14.68799 | 0.09730 |
| z | -5.70288 | 5.25951 | -0.44336 |
| μ [Debye] | 1.15376 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29483227 | Eh |
| Final Single Point Energy | -912.32492395 | |
| Nuclear Repulsion | 1937.67778967 | Eh |
| Dispersion correction | -0.030091681 | Eh |
Report data
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