GENERAL INFO
| Title: | spiroxamine_CONF227_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434105 |
| 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 | 1.416228 |
| O1 | C11 | 1.413515 |
| O2 | C5 | 1.403487 |
| O2 | C12 | 1.401859 |
| N3 | C18 | 1.453867 |
| N3 | C17 | 1.448388 |
| N3 | C16 | 1.444219 |
| C4 | C7 | 1.531500 |
| C4 | H22 | 1.100905 |
| C4 | C6 | 1.532552 |
| C4 | C8 | 1.552252 |
| C5 | C10 | 1.526805 |
| C5 | C9 | 1.518442 |
| C6 | H23 | 1.091091 |
| C6 | C9 | 1.525978 |
| C6 | H24 | 1.093554 |
| C7 | H26 | 1.091181 |
| C7 | C10 | 1.525424 |
| C7 | H25 | 1.092960 |
| C8 | C15 | 1.530565 |
| C8 | C14 | 1.532676 |
| C8 | C13 | 1.532529 |
| C9 | H27 | 1.092517 |
| C9 | H28 | 1.094261 |
| C10 | H29 | 1.094403 |
| C10 | H30 | 1.094448 |
| C11 | H31 | 1.098489 |
| C11 | C12 | 1.529728 |
| C11 | C16 | 1.525740 |
| C12 | H32 | 1.100506 |
| C12 | H33 | 1.090870 |
| C13 | H36 | 1.090159 |
| C13 | H35 | 1.091732 |
| C13 | H34 | 1.092610 |
| C14 | H37 | 1.092573 |
| C14 | H39 | 1.090151 |
| C14 | H38 | 1.091777 |
| C15 | H41 | 1.090997 |
| C15 | H42 | 1.090819 |
| C15 | H40 | 1.091910 |
| C16 | H44 | 1.093150 |
| C16 | H43 | 1.095367 |
| C17 | H45 | 1.104578 |
| C17 | H46 | 1.094626 |
| C17 | C19 | 1.523263 |
| C18 | C20 | 1.518987 |
| C18 | H48 | 1.098930 |
| C18 | H47 | 1.093759 |
| C19 | H49 | 1.093492 |
| C19 | C21 | 1.522278 |
| C19 | H50 | 1.093030 |
| C20 | H51 | 1.089527 |
| C20 | H53 | 1.090361 |
| C20 | H52 | 1.090271 |
| C21 | H54 | 1.091264 |
| C21 | H56 | 1.090989 |
| C21 | H55 | 1.089708 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29427979 | Eh |
| Nuclear Repulsion | 1930.85652781 | Eh |
| Electronic Energy | -2843.15080760 | Eh |
| One Electron Energy | -5074.64801874 | Eh |
| Two Electron Energy | 2231.49721114 | Eh |
| Potential Energy | -1820.12660466 | Eh |
| Kinetic Energy | 907.83232486 | Eh |
| Virial Ratio | 2.00491495 | |
| Dispersion correction | -0.030444536 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.50962 | -3.68637 | -0.17674 |
| y | -13.09127 | 13.06921 | -0.02205 |
| z | -0.82764 | 0.88741 | 0.05977 |
| μ [Debye] | 0.47754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29427979 | Eh |
| Final Single Point Energy | -912.32472433 | |
| Nuclear Repulsion | 1930.85652781 | Eh |
| Dispersion correction | -0.030444536 | Eh |
Report data
This HTML file
