GENERAL INFO
| Title: | spiroxamine_CONF404_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434063 |
| 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 | C11 | 1.411705 |
| O1 | C5 | 1.416800 |
| O2 | C12 | 1.406135 |
| O2 | C5 | 1.400744 |
| N3 | C16 | 1.450720 |
| N3 | C18 | 1.453165 |
| N3 | C17 | 1.453338 |
| C4 | H22 | 1.101077 |
| C4 | C6 | 1.532393 |
| C4 | C8 | 1.552668 |
| C4 | C7 | 1.532347 |
| C5 | C10 | 1.529251 |
| C5 | C9 | 1.517956 |
| C6 | H23 | 1.091359 |
| C6 | C9 | 1.526150 |
| C6 | H24 | 1.093078 |
| C7 | H26 | 1.091274 |
| C7 | H25 | 1.093675 |
| C7 | C10 | 1.526190 |
| C8 | C13 | 1.532617 |
| C8 | C15 | 1.530378 |
| C8 | C14 | 1.533007 |
| C9 | H27 | 1.092274 |
| C9 | H28 | 1.094327 |
| C10 | H30 | 1.094511 |
| C10 | H29 | 1.094552 |
| C11 | H31 | 1.097355 |
| C11 | C12 | 1.532275 |
| C11 | C16 | 1.521132 |
| C12 | H32 | 1.098328 |
| C12 | H33 | 1.089482 |
| C13 | H35 | 1.090174 |
| C13 | H36 | 1.092526 |
| C13 | H34 | 1.091815 |
| C14 | H37 | 1.090391 |
| C14 | H39 | 1.091800 |
| C14 | H38 | 1.092807 |
| C15 | H40 | 1.090991 |
| C15 | H41 | 1.090698 |
| C15 | H42 | 1.091970 |
| C16 | H43 | 1.092539 |
| C16 | H44 | 1.101413 |
| C17 | H46 | 1.103891 |
| C17 | H45 | 1.093101 |
| C17 | C19 | 1.522519 |
| C18 | H48 | 1.102833 |
| C18 | H47 | 1.091404 |
| C18 | C20 | 1.519384 |
| C19 | H49 | 1.092552 |
| C19 | H50 | 1.093144 |
| C19 | C21 | 1.521844 |
| C20 | H51 | 1.090659 |
| C20 | H52 | 1.089741 |
| C20 | H53 | 1.090341 |
| C21 | H54 | 1.089709 |
| C21 | H56 | 1.091445 |
| C21 | H55 | 1.091307 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29656534 | Eh |
| Nuclear Repulsion | 1876.61798710 | Eh |
| Electronic Energy | -2788.91455244 | Eh |
| One Electron Energy | -4966.17654642 | Eh |
| Two Electron Energy | 2177.26199398 | Eh |
| Potential Energy | -1820.12582252 | Eh |
| Kinetic Energy | 907.82925718 | Eh |
| Virial Ratio | 2.00492087 | |
| Dispersion correction | -0.028506979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.10392 | -1.55121 | -0.44729 |
| y | -9.18596 | 8.76808 | -0.41788 |
| z | 4.34194 | -4.04324 | 0.29871 |
| μ [Debye] | 1.73124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29656534 | Eh |
| Final Single Point Energy | -912.32507232 | |
| Nuclear Repulsion | 1876.6179871 | Eh |
| Dispersion correction | -0.028506979 | Eh |
Report data
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