GENERAL INFO
| Title: | spiroxamine_CONF487_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434047 |
| 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 | 1.414828 |
| O1 | C5 | 1.417761 |
| O2 | C12 | 1.402286 |
| O2 | C5 | 1.401870 |
| N3 | C16 | 1.445905 |
| N3 | C18 | 1.453764 |
| N3 | C17 | 1.451910 |
| C4 | C7 | 1.532201 |
| C4 | H22 | 1.100967 |
| C4 | C6 | 1.531796 |
| C4 | C8 | 1.551406 |
| C5 | C9 | 1.526466 |
| C5 | C10 | 1.519432 |
| C6 | C9 | 1.525889 |
| C6 | H23 | 1.090991 |
| C6 | H24 | 1.093719 |
| C7 | C10 | 1.524837 |
| C7 | H25 | 1.093748 |
| C7 | H26 | 1.091181 |
| C8 | C13 | 1.530000 |
| C8 | C14 | 1.533142 |
| C8 | C15 | 1.532909 |
| C9 | H28 | 1.094527 |
| C9 | H27 | 1.093931 |
| C10 | H30 | 1.093176 |
| C10 | H29 | 1.094303 |
| C11 | C12 | 1.532066 |
| C11 | H31 | 1.095782 |
| C11 | C16 | 1.525570 |
| C12 | H33 | 1.097851 |
| C12 | H32 | 1.091460 |
| C13 | H35 | 1.090875 |
| C13 | H34 | 1.091910 |
| C13 | H36 | 1.090976 |
| C14 | H39 | 1.091700 |
| C14 | H37 | 1.092586 |
| C14 | H38 | 1.090110 |
| C15 | H41 | 1.092515 |
| C15 | H40 | 1.091776 |
| C15 | H42 | 1.090132 |
| C16 | H44 | 1.103590 |
| C16 | H43 | 1.093900 |
| C17 | H45 | 1.100986 |
| C17 | C19 | 1.526474 |
| C17 | H46 | 1.093751 |
| C18 | H48 | 1.090259 |
| C18 | H47 | 1.092422 |
| C18 | C20 | 1.527307 |
| C19 | H49 | 1.093589 |
| C19 | H50 | 1.093403 |
| C19 | C21 | 1.520792 |
| C20 | H53 | 1.089329 |
| C20 | H52 | 1.090758 |
| C20 | H51 | 1.090837 |
| C21 | H56 | 1.088906 |
| C21 | H55 | 1.090076 |
| C21 | H54 | 1.091909 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29308284 | Eh |
| Nuclear Repulsion | 1915.88774277 | Eh |
| Electronic Energy | -2828.18082561 | Eh |
| One Electron Energy | -5044.88193342 | Eh |
| Two Electron Energy | 2216.70110781 | Eh |
| Potential Energy | -1820.12087075 | Eh |
| Kinetic Energy | 907.82778792 | Eh |
| Virial Ratio | 2.00491866 | |
| Dispersion correction | -0.030164737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.23794 | -3.34072 | -0.10278 |
| y | -13.44417 | 13.47979 | 0.03562 |
| z | -1.99339 | 1.94321 | -0.05018 |
| μ [Debye] | 0.30449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29308284 | Eh |
| Final Single Point Energy | -912.32324758 | |
| Nuclear Repulsion | 1915.88774277 | Eh |
| Dispersion correction | -0.030164737 | Eh |
Report data
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