GENERAL INFO
| Title: | spiroxamine_CONF325_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434081 |
| 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 | 1.420317 |
| O1 | C11 | 1.411181 |
| O2 | C5 | 1.403750 |
| O2 | C12 | 1.406935 |
| N3 | C18 | 1.457498 |
| N3 | C17 | 1.448376 |
| N3 | C16 | 1.445938 |
| C4 | C6 | 1.531886 |
| C4 | H22 | 1.100995 |
| C4 | C8 | 1.551602 |
| C4 | C7 | 1.532452 |
| C5 | C10 | 1.520183 |
| C5 | C9 | 1.526077 |
| C6 | C9 | 1.525922 |
| C6 | H23 | 1.091130 |
| C6 | H24 | 1.093514 |
| C7 | C10 | 1.525272 |
| C7 | H26 | 1.091288 |
| C7 | H25 | 1.093534 |
| C8 | C13 | 1.530928 |
| C8 | C15 | 1.532875 |
| C8 | C14 | 1.532955 |
| C9 | H28 | 1.094436 |
| C9 | H27 | 1.093858 |
| C10 | H29 | 1.094250 |
| C10 | H30 | 1.093045 |
| C11 | H31 | 1.095514 |
| C11 | C12 | 1.522953 |
| C11 | C16 | 1.527632 |
| C12 | H33 | 1.098030 |
| C12 | H32 | 1.090146 |
| C13 | H35 | 1.092025 |
| C13 | H34 | 1.090896 |
| C13 | H36 | 1.090739 |
| C14 | H38 | 1.090288 |
| C14 | H39 | 1.091753 |
| C14 | H37 | 1.092555 |
| C15 | H41 | 1.091746 |
| C15 | H40 | 1.090138 |
| C15 | H42 | 1.092422 |
| C16 | H43 | 1.093553 |
| C16 | H44 | 1.102167 |
| C17 | H45 | 1.104943 |
| C17 | C19 | 1.522662 |
| C17 | H46 | 1.093480 |
| C18 | C20 | 1.521507 |
| C18 | H47 | 1.095331 |
| C18 | H48 | 1.096792 |
| C19 | C21 | 1.521869 |
| C19 | H49 | 1.093495 |
| C19 | H50 | 1.092847 |
| C20 | H53 | 1.090667 |
| C20 | H52 | 1.089687 |
| C20 | H51 | 1.091160 |
| C21 | H54 | 1.091233 |
| C21 | H56 | 1.089664 |
| C21 | H55 | 1.091294 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29557997 | Eh |
| Nuclear Repulsion | 1864.05573160 | Eh |
| Electronic Energy | -2776.35131156 | Eh |
| One Electron Energy | -4941.14924815 | Eh |
| Two Electron Energy | 2164.79793659 | Eh |
| Potential Energy | -1820.12664555 | Eh |
| Kinetic Energy | 907.83106559 | Eh |
| Virial Ratio | 2.00491778 | |
| Dispersion correction | -0.028311337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.10536 | -0.49155 | -0.38619 |
| y | -6.34600 | 6.17610 | -0.16990 |
| z | -1.80037 | 1.59545 | -0.20492 |
| μ [Debye] | 1.19222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29557997 | Eh |
| Final Single Point Energy | -912.3238913 | |
| Nuclear Repulsion | 1864.0557316 | Eh |
| Dispersion correction | -0.028311337 | Eh |
Report data
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