GENERAL INFO
| Title: | spiroxamine_CONF437_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434057 |
| 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 | 1.420030 |
| O1 | C11 | 1.412488 |
| O2 | C5 | 1.402947 |
| O2 | C12 | 1.406527 |
| N3 | C18 | 1.451762 |
| N3 | C16 | 1.448629 |
| N3 | C17 | 1.449887 |
| C4 | H22 | 1.100900 |
| C4 | C6 | 1.531746 |
| C4 | C7 | 1.532421 |
| C4 | C8 | 1.551281 |
| C5 | C10 | 1.519935 |
| C5 | C9 | 1.526686 |
| C6 | H23 | 1.091420 |
| C6 | H24 | 1.093406 |
| C6 | C9 | 1.525115 |
| C7 | C10 | 1.525703 |
| C7 | H26 | 1.091133 |
| C7 | H25 | 1.093738 |
| C8 | C15 | 1.529966 |
| C8 | C14 | 1.532377 |
| C8 | C13 | 1.533126 |
| C9 | H27 | 1.093715 |
| C9 | H28 | 1.094335 |
| C10 | H29 | 1.094303 |
| C10 | H30 | 1.092987 |
| C11 | C12 | 1.522683 |
| C11 | H31 | 1.094874 |
| C11 | C16 | 1.527512 |
| C12 | H32 | 1.090312 |
| C12 | H33 | 1.097804 |
| C13 | H36 | 1.090119 |
| C13 | H35 | 1.091791 |
| C13 | H34 | 1.092513 |
| C14 | H38 | 1.091798 |
| C14 | H39 | 1.090256 |
| C14 | H37 | 1.092713 |
| C15 | H40 | 1.092040 |
| C15 | H42 | 1.090758 |
| C15 | H41 | 1.091043 |
| C16 | H44 | 1.099642 |
| C16 | H43 | 1.093523 |
| C17 | H46 | 1.093838 |
| C17 | H45 | 1.103330 |
| C17 | C19 | 1.522228 |
| C18 | C20 | 1.527964 |
| C18 | H47 | 1.092692 |
| C18 | H48 | 1.092582 |
| C19 | H50 | 1.092969 |
| C19 | H49 | 1.093301 |
| C19 | C21 | 1.522336 |
| C20 | H51 | 1.090419 |
| C20 | H53 | 1.090733 |
| C20 | H52 | 1.090725 |
| C21 | H55 | 1.091315 |
| C21 | H54 | 1.091148 |
| C21 | H56 | 1.089616 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29601710 | Eh |
| Nuclear Repulsion | 1860.62075875 | Eh |
| Electronic Energy | -2772.91677586 | Eh |
| One Electron Energy | -4934.34787500 | Eh |
| Two Electron Energy | 2161.43109915 | Eh |
| Potential Energy | -1820.12954934 | Eh |
| Kinetic Energy | 907.83353223 | Eh |
| Virial Ratio | 2.00491553 | |
| Dispersion correction | -0.028051960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.14698 | -0.57634 | -0.42936 |
| y | -8.31827 | 8.19472 | -0.12355 |
| z | -1.96776 | 1.75832 | -0.20944 |
| μ [Debye] | 1.25422 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.2960171 | Eh |
| Final Single Point Energy | -912.32406906 | |
| Nuclear Repulsion | 1860.62075875 | Eh |
| Dispersion correction | -0.028051960 | Eh |
Report data
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