GENERAL INFO
| Title: | spiroxamine_CONF396_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434064 |
| 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 | 1.419142 |
| O1 | C11 | 1.412521 |
| O2 | C5 | 1.404610 |
| O2 | C12 | 1.407237 |
| N3 | C16 | 1.453156 |
| N3 | C17 | 1.452206 |
| N3 | C18 | 1.449855 |
| C4 | H22 | 1.100903 |
| C4 | C6 | 1.532100 |
| C4 | C7 | 1.532597 |
| C4 | C8 | 1.552059 |
| C5 | C10 | 1.520028 |
| C5 | C9 | 1.526056 |
| C6 | H23 | 1.091438 |
| C6 | H24 | 1.093184 |
| C6 | C9 | 1.525222 |
| C7 | C10 | 1.525848 |
| C7 | H26 | 1.091104 |
| C7 | H25 | 1.093798 |
| C8 | C14 | 1.530660 |
| C8 | C13 | 1.532338 |
| C8 | C15 | 1.533056 |
| C9 | H27 | 1.093762 |
| C9 | H28 | 1.094402 |
| C10 | H29 | 1.094330 |
| C10 | H30 | 1.093076 |
| C11 | H31 | 1.093555 |
| C11 | C12 | 1.522609 |
| C11 | C16 | 1.527930 |
| C12 | H33 | 1.097899 |
| C12 | H32 | 1.090285 |
| C13 | H34 | 1.091843 |
| C13 | H36 | 1.090366 |
| C13 | H35 | 1.092784 |
| C14 | H39 | 1.092124 |
| C14 | H37 | 1.090771 |
| C14 | H38 | 1.091190 |
| C15 | H41 | 1.090149 |
| C15 | H40 | 1.091787 |
| C15 | H42 | 1.092448 |
| C16 | H44 | 1.097135 |
| C16 | H43 | 1.094940 |
| C17 | H46 | 1.093147 |
| C17 | H45 | 1.103675 |
| C17 | C19 | 1.525819 |
| C18 | H47 | 1.104113 |
| C18 | H48 | 1.091305 |
| C18 | C20 | 1.519428 |
| C19 | C21 | 1.520992 |
| C19 | H49 | 1.093391 |
| C19 | H50 | 1.093140 |
| C20 | H51 | 1.090347 |
| C20 | H52 | 1.090464 |
| C20 | H53 | 1.090281 |
| C21 | H56 | 1.092138 |
| C21 | H54 | 1.090075 |
| C21 | H55 | 1.089197 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29574957 | Eh |
| Nuclear Repulsion | 1886.86279555 | Eh |
| Electronic Energy | -2799.15854512 | Eh |
| One Electron Energy | -4986.81181970 | Eh |
| Two Electron Energy | 2187.65327458 | Eh |
| Potential Energy | -1820.12860308 | Eh |
| Kinetic Energy | 907.83285350 | Eh |
| Virial Ratio | 2.00491599 | |
| Dispersion correction | -0.029179789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.05935 | -2.44519 | -0.38585 |
| y | -4.76547 | 4.59338 | -0.17209 |
| z | -4.26749 | 4.15615 | -0.11134 |
| μ [Debye] | 1.11053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29574957 | Eh |
| Final Single Point Energy | -912.32492936 | |
| Nuclear Repulsion | 1886.86279555 | Eh |
| Dispersion correction | -0.029179789 | Eh |
Report data
This HTML file
