GENERAL INFO
| Title: | spiroxamine_CONF782_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434008 |
| 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 | 1.405889 |
| O1 | C11 | 1.404966 |
| O2 | C5 | 1.416968 |
| O2 | C12 | 1.405422 |
| N3 | C16 | 1.440284 |
| N3 | C18 | 1.446430 |
| N3 | C17 | 1.451341 |
| C4 | C7 | 1.531996 |
| C4 | H22 | 1.100967 |
| C4 | C6 | 1.532453 |
| C4 | C8 | 1.552739 |
| C5 | C10 | 1.518734 |
| C5 | C9 | 1.525724 |
| C6 | C9 | 1.526187 |
| C6 | H23 | 1.091171 |
| C6 | H24 | 1.093714 |
| C7 | H25 | 1.093278 |
| C7 | C10 | 1.525778 |
| C7 | H26 | 1.091230 |
| C8 | C14 | 1.530720 |
| C8 | C13 | 1.532446 |
| C8 | C15 | 1.532614 |
| C9 | H28 | 1.094313 |
| C9 | H27 | 1.094321 |
| C10 | H29 | 1.093955 |
| C10 | H30 | 1.092783 |
| C11 | C12 | 1.525222 |
| C11 | H31 | 1.100943 |
| C11 | C16 | 1.513827 |
| C12 | H32 | 1.098923 |
| C12 | H33 | 1.092397 |
| C13 | H34 | 1.090147 |
| C13 | H35 | 1.091794 |
| C13 | H36 | 1.092563 |
| C14 | H39 | 1.090657 |
| C14 | H37 | 1.091933 |
| C14 | H38 | 1.090810 |
| C15 | H40 | 1.092661 |
| C15 | H41 | 1.091785 |
| C15 | H42 | 1.090167 |
| C16 | H44 | 1.094311 |
| C16 | H43 | 1.105715 |
| C17 | C19 | 1.529423 |
| C17 | H45 | 1.094825 |
| C17 | H46 | 1.100025 |
| C18 | H48 | 1.093963 |
| C18 | H47 | 1.092822 |
| C18 | C20 | 1.528240 |
| C19 | C21 | 1.518834 |
| C19 | H50 | 1.094216 |
| C19 | H49 | 1.091594 |
| C20 | H53 | 1.091348 |
| C20 | H51 | 1.090807 |
| C20 | H52 | 1.090817 |
| C21 | H54 | 1.089080 |
| C21 | H55 | 1.090684 |
| C21 | H56 | 1.092157 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29220161 | Eh |
| Nuclear Repulsion | 1954.65453843 | Eh |
| Electronic Energy | -2866.94674004 | Eh |
| One Electron Energy | -5122.47963684 | Eh |
| Two Electron Energy | 2255.53289680 | Eh |
| Potential Energy | -1820.13098426 | Eh |
| Kinetic Energy | 907.83878266 | Eh |
| Virial Ratio | 2.00490552 | |
| Dispersion correction | -0.031514011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.79673 | -3.35656 | -0.55983 |
| y | -15.99494 | 15.89419 | -0.10075 |
| z | -1.93517 | 1.78972 | -0.14545 |
| μ [Debye] | 1.49236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29220161 | Eh |
| Final Single Point Energy | -912.32371562 | |
| Nuclear Repulsion | 1954.65453843 | Eh |
| Dispersion correction | -0.031514011 | Eh |
Report data
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