GENERAL INFO
| Title: | spiroxamine_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434130 |
| 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 | 1.412296 |
| O1 | C5 | 1.419314 |
| O2 | C12 | 1.406589 |
| O2 | C5 | 1.403132 |
| N3 | C16 | 1.447944 |
| N3 | C18 | 1.451421 |
| N3 | C17 | 1.453264 |
| C4 | H22 | 1.100911 |
| C4 | C6 | 1.531924 |
| C4 | C7 | 1.532479 |
| C4 | C8 | 1.551597 |
| C5 | C9 | 1.526256 |
| C5 | C10 | 1.519749 |
| C6 | H23 | 1.091365 |
| C6 | H24 | 1.093197 |
| C6 | C9 | 1.526050 |
| C7 | C10 | 1.525491 |
| C7 | H26 | 1.091090 |
| C7 | H25 | 1.093412 |
| C8 | C13 | 1.530573 |
| C8 | C15 | 1.532730 |
| C8 | C14 | 1.533008 |
| C9 | H28 | 1.094337 |
| C9 | H27 | 1.093783 |
| C10 | H30 | 1.093048 |
| C10 | H29 | 1.094393 |
| C11 | C12 | 1.522756 |
| C11 | H31 | 1.094816 |
| C11 | C16 | 1.526542 |
| C12 | H32 | 1.090011 |
| C12 | H33 | 1.097789 |
| C13 | H36 | 1.091996 |
| C13 | H35 | 1.090648 |
| C13 | H34 | 1.090881 |
| C14 | H37 | 1.091911 |
| C14 | H38 | 1.092705 |
| C14 | H39 | 1.090286 |
| C15 | H41 | 1.091948 |
| C15 | H40 | 1.090323 |
| C15 | H42 | 1.092763 |
| C16 | H43 | 1.093207 |
| C16 | H44 | 1.100123 |
| C17 | C19 | 1.524950 |
| C17 | H45 | 1.094445 |
| C17 | H46 | 1.100896 |
| C18 | C20 | 1.528230 |
| C18 | H48 | 1.093059 |
| C18 | H47 | 1.093473 |
| C19 | H49 | 1.094187 |
| C19 | H50 | 1.093383 |
| C19 | C21 | 1.520859 |
| C20 | H52 | 1.090599 |
| C20 | H51 | 1.090671 |
| C20 | H53 | 1.090305 |
| C21 | H55 | 1.089525 |
| C21 | H56 | 1.089923 |
| C21 | H54 | 1.091580 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29631933 | Eh |
| Nuclear Repulsion | 1889.47687805 | Eh |
| Electronic Energy | -2801.77319738 | Eh |
| One Electron Energy | -4992.06675496 | Eh |
| Two Electron Energy | 2190.29355758 | Eh |
| Potential Energy | -1820.13238862 | Eh |
| Kinetic Energy | 907.83606930 | Eh |
| Virial Ratio | 2.00491306 | |
| Dispersion correction | -0.029127274 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.27432 | -2.63448 | -0.36016 |
| y | -6.69451 | 6.54374 | -0.15076 |
| z | -2.85576 | 2.60334 | -0.25242 |
| μ [Debye] | 1.18177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29631933 | Eh |
| Final Single Point Energy | -912.3254466 | |
| Nuclear Repulsion | 1889.47687805 | Eh |
| Dispersion correction | -0.029127274 | Eh |
Report data
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