GENERAL INFO
| Title: | spiroxamine_CONF186_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434122 |
| 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 | 1.409965 |
| O1 | C5 | 1.419712 |
| O2 | C12 | 1.405647 |
| O2 | C5 | 1.404432 |
| N3 | C17 | 1.451676 |
| N3 | C18 | 1.456026 |
| N3 | C16 | 1.449368 |
| C4 | H22 | 1.100912 |
| C4 | C6 | 1.532202 |
| C4 | C7 | 1.532375 |
| C4 | C8 | 1.552147 |
| C5 | C10 | 1.524757 |
| C5 | C9 | 1.519967 |
| C6 | H23 | 1.091418 |
| C6 | C9 | 1.525700 |
| C6 | H24 | 1.093540 |
| C7 | H25 | 1.093982 |
| C7 | H26 | 1.091145 |
| C7 | C10 | 1.526078 |
| C8 | C13 | 1.532914 |
| C8 | C15 | 1.530274 |
| C8 | C14 | 1.532125 |
| C9 | H27 | 1.092714 |
| C9 | H28 | 1.094373 |
| C10 | H30 | 1.093561 |
| C10 | H29 | 1.094500 |
| C11 | H31 | 1.100919 |
| C11 | C16 | 1.521564 |
| C11 | C12 | 1.522216 |
| C12 | H33 | 1.091222 |
| C12 | H32 | 1.096267 |
| C13 | H35 | 1.092500 |
| C13 | H34 | 1.090223 |
| C13 | H36 | 1.091880 |
| C14 | H38 | 1.092676 |
| C14 | H39 | 1.091895 |
| C14 | H37 | 1.090179 |
| C15 | H42 | 1.090787 |
| C15 | H41 | 1.091055 |
| C15 | H40 | 1.092008 |
| C16 | H44 | 1.094339 |
| C16 | H43 | 1.100046 |
| C17 | C19 | 1.522429 |
| C17 | H45 | 1.104426 |
| C17 | H46 | 1.091989 |
| C18 | H47 | 1.103526 |
| C18 | H48 | 1.088865 |
| C18 | C20 | 1.519544 |
| C19 | H50 | 1.092732 |
| C19 | H49 | 1.094196 |
| C19 | C21 | 1.521621 |
| C20 | H52 | 1.090347 |
| C20 | H51 | 1.089342 |
| C20 | H53 | 1.090356 |
| C21 | H54 | 1.091299 |
| C21 | H56 | 1.091381 |
| C21 | H55 | 1.089668 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29641399 | Eh |
| Nuclear Repulsion | 1934.14406648 | Eh |
| Electronic Energy | -2846.44048048 | Eh |
| One Electron Energy | -5081.41952868 | Eh |
| Two Electron Energy | 2234.97904820 | Eh |
| Potential Energy | -1820.13044938 | Eh |
| Kinetic Energy | 907.83403538 | Eh |
| Virial Ratio | 2.00491541 | |
| Dispersion correction | -0.030778612 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.34123 | -2.83543 | -0.49420 |
| y | -13.79221 | 13.52037 | -0.27184 |
| z | 1.24929 | -1.40246 | -0.15317 |
| μ [Debye] | 1.48558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29641399 | Eh |
| Final Single Point Energy | -912.32719261 | |
| Nuclear Repulsion | 1934.14406648 | Eh |
| Dispersion correction | -0.030778612 | Eh |
Report data
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