GENERAL INFO
| Title: | spiroxamine_CONF506_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434042 |
| 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 | 1.410121 |
| O1 | C5 | 1.407326 |
| O2 | C12 | 1.410424 |
| O2 | C5 | 1.403360 |
| N3 | C17 | 1.458395 |
| N3 | C18 | 1.452709 |
| N3 | C16 | 1.442474 |
| C4 | H22 | 1.100982 |
| C4 | C6 | 1.531477 |
| C4 | C7 | 1.532148 |
| C4 | C8 | 1.552792 |
| C5 | C9 | 1.530507 |
| C5 | C10 | 1.516188 |
| C6 | H23 | 1.091372 |
| C6 | H24 | 1.093443 |
| C6 | C9 | 1.524783 |
| C7 | C10 | 1.526569 |
| C7 | H26 | 1.091143 |
| C7 | H25 | 1.093322 |
| C8 | C14 | 1.530462 |
| C8 | C13 | 1.532377 |
| C8 | C15 | 1.532853 |
| C9 | H27 | 1.094605 |
| C9 | H28 | 1.094271 |
| C10 | H30 | 1.092335 |
| C10 | H29 | 1.093841 |
| C11 | C12 | 1.541430 |
| C11 | H31 | 1.100153 |
| C11 | C16 | 1.524597 |
| C12 | H33 | 1.095721 |
| C12 | H32 | 1.091032 |
| C13 | H34 | 1.091766 |
| C13 | H36 | 1.090125 |
| C13 | H35 | 1.092573 |
| C14 | H37 | 1.091908 |
| C14 | H38 | 1.090751 |
| C14 | H39 | 1.090767 |
| C15 | H42 | 1.090231 |
| C15 | H41 | 1.091778 |
| C15 | H40 | 1.092496 |
| C16 | H43 | 1.102296 |
| C16 | H44 | 1.092847 |
| C17 | C19 | 1.524573 |
| C17 | H45 | 1.099282 |
| C17 | H46 | 1.090127 |
| C18 | H47 | 1.103110 |
| C18 | H48 | 1.090260 |
| C18 | C20 | 1.520101 |
| C19 | H49 | 1.091870 |
| C19 | H50 | 1.094660 |
| C19 | C21 | 1.520685 |
| C20 | H51 | 1.090796 |
| C20 | H52 | 1.090441 |
| C20 | H53 | 1.090378 |
| C21 | H55 | 1.090264 |
| C21 | H54 | 1.090625 |
| C21 | H56 | 1.092343 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29306796 | Eh |
| Nuclear Repulsion | 1933.59286987 | Eh |
| Electronic Energy | -2845.88593783 | Eh |
| One Electron Energy | -5080.38058129 | Eh |
| Two Electron Energy | 2234.49464346 | Eh |
| Potential Energy | -1820.13177819 | Eh |
| Kinetic Energy | 907.83871023 | Eh |
| Virial Ratio | 2.00490655 | |
| Dispersion correction | -0.031042219 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.00157 | -3.07746 | -0.07588 |
| y | -6.31909 | 6.49259 | 0.17349 |
| z | -2.34169 | 1.84079 | -0.50091 |
| μ [Debye] | 1.36114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29306796 | Eh |
| Final Single Point Energy | -912.32411018 | |
| Nuclear Repulsion | 1933.59286987 | Eh |
| Dispersion correction | -0.031042219 | Eh |
Report data
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