GENERAL INFO
| Title: | spiroxamine_CONF486_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434048 |
| 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 | 1.408173 |
| O1 | C5 | 1.405378 |
| O2 | C12 | 1.405590 |
| O2 | C5 | 1.406536 |
| N3 | C16 | 1.441626 |
| N3 | C18 | 1.453864 |
| N3 | C17 | 1.447301 |
| C4 | H22 | 1.101016 |
| C4 | C6 | 1.532376 |
| C4 | C7 | 1.532128 |
| C4 | C8 | 1.552266 |
| C5 | C10 | 1.516422 |
| C5 | C9 | 1.527702 |
| C6 | H23 | 1.091122 |
| C6 | C9 | 1.526283 |
| C6 | H24 | 1.093312 |
| C7 | H26 | 1.090895 |
| C7 | C10 | 1.525902 |
| C7 | H25 | 1.093343 |
| C8 | C15 | 1.530601 |
| C8 | C13 | 1.532432 |
| C8 | C14 | 1.532704 |
| C9 | H27 | 1.094820 |
| C9 | H28 | 1.094123 |
| C10 | H30 | 1.092464 |
| C10 | H29 | 1.093838 |
| C11 | C12 | 1.541558 |
| C11 | H31 | 1.099643 |
| C11 | C16 | 1.525768 |
| C12 | H33 | 1.095541 |
| C12 | H32 | 1.095764 |
| C13 | H35 | 1.092641 |
| C13 | H34 | 1.090134 |
| C13 | H36 | 1.091919 |
| C14 | H39 | 1.090044 |
| C14 | H38 | 1.091682 |
| C14 | H37 | 1.092536 |
| C15 | H42 | 1.090982 |
| C15 | H41 | 1.091992 |
| C15 | H40 | 1.090970 |
| C16 | H43 | 1.095038 |
| C16 | H44 | 1.094878 |
| C17 | H46 | 1.092625 |
| C17 | C19 | 1.524211 |
| C17 | H45 | 1.104812 |
| C18 | H47 | 1.099752 |
| C18 | C20 | 1.522316 |
| C18 | H48 | 1.090981 |
| C19 | H50 | 1.093058 |
| C19 | C21 | 1.522681 |
| C19 | H49 | 1.093405 |
| C20 | H51 | 1.089642 |
| C20 | H52 | 1.090568 |
| C20 | H53 | 1.090716 |
| C21 | H55 | 1.089812 |
| C21 | H56 | 1.091100 |
| C21 | H54 | 1.091486 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29443501 | Eh |
| Nuclear Repulsion | 1914.04235078 | Eh |
| Electronic Energy | -2826.33678579 | Eh |
| One Electron Energy | -5041.02709227 | Eh |
| Two Electron Energy | 2214.69030648 | Eh |
| Potential Energy | -1820.12365757 | Eh |
| Kinetic Energy | 907.82922256 | Eh |
| Virial Ratio | 2.00491856 | |
| Dispersion correction | -0.028971221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.74031 | -2.81518 | -0.07488 |
| y | -16.08432 | 15.96423 | -0.12009 |
| z | -2.88144 | 2.47582 | -0.40562 |
| μ [Debye] | 1.09196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29443501 | Eh |
| Final Single Point Energy | -912.32340623 | |
| Nuclear Repulsion | 1914.04235078 | Eh |
| Dispersion correction | -0.028971221 | Eh |
Report data
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