GENERAL INFO
| Title: | spiroxamine_CONF539_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434035 |
| 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 | 1.406244 |
| O1 | C11 | 1.410770 |
| O2 | C5 | 1.413929 |
| O2 | C12 | 1.405782 |
| N3 | C17 | 1.449662 |
| N3 | C18 | 1.450187 |
| N3 | C16 | 1.447108 |
| C4 | C7 | 1.532310 |
| C4 | H22 | 1.100907 |
| C4 | C6 | 1.531976 |
| C4 | C8 | 1.551812 |
| C5 | C10 | 1.518409 |
| C5 | C9 | 1.526087 |
| C6 | H23 | 1.091367 |
| C6 | C9 | 1.524544 |
| C6 | H24 | 1.093315 |
| C7 | H26 | 1.091066 |
| C7 | C10 | 1.526503 |
| C7 | H25 | 1.093687 |
| C8 | C14 | 1.530697 |
| C8 | C13 | 1.532445 |
| C8 | C15 | 1.532567 |
| C9 | H28 | 1.094265 |
| C9 | H27 | 1.094028 |
| C10 | H29 | 1.093955 |
| C10 | H30 | 1.092786 |
| C11 | C12 | 1.527458 |
| C11 | H31 | 1.099424 |
| C11 | C16 | 1.522997 |
| C12 | H32 | 1.098897 |
| C12 | H33 | 1.092691 |
| C13 | H35 | 1.090258 |
| C13 | H36 | 1.091742 |
| C13 | H34 | 1.092675 |
| C14 | H39 | 1.091077 |
| C14 | H37 | 1.091997 |
| C14 | H38 | 1.090653 |
| C15 | H40 | 1.091776 |
| C15 | H41 | 1.090227 |
| C15 | H42 | 1.092417 |
| C16 | H43 | 1.101272 |
| C16 | H44 | 1.092636 |
| C17 | H46 | 1.091844 |
| C17 | C19 | 1.525222 |
| C17 | H45 | 1.102001 |
| C18 | H48 | 1.093215 |
| C18 | H47 | 1.092437 |
| C18 | C20 | 1.528238 |
| C19 | H49 | 1.093269 |
| C19 | C21 | 1.520605 |
| C19 | H50 | 1.093300 |
| C20 | H51 | 1.091100 |
| C20 | H52 | 1.090304 |
| C20 | H53 | 1.090513 |
| C21 | H56 | 1.092071 |
| C21 | H54 | 1.090043 |
| C21 | H55 | 1.088882 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29416016 | Eh |
| Nuclear Repulsion | 1874.20695177 | Eh |
| Electronic Energy | -2786.50111193 | Eh |
| One Electron Energy | -4961.37859678 | Eh |
| Two Electron Energy | 2174.87748485 | Eh |
| Potential Energy | -1820.13164765 | Eh |
| Kinetic Energy | 907.83748749 | Eh |
| Virial Ratio | 2.00490911 | |
| Dispersion correction | -0.028692492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.93051 | -1.37505 | -0.44454 |
| y | -8.70911 | 8.34650 | -0.36261 |
| z | -3.36105 | 3.30640 | -0.05465 |
| μ [Debye] | 1.46476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29416016 | Eh |
| Final Single Point Energy | -912.32285265 | |
| Nuclear Repulsion | 1874.20695177 | Eh |
| Dispersion correction | -0.028692492 | Eh |
Report data
This HTML file
