GENERAL INFO
| Title: | spiroxamine_CONF339_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434080 |
| 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 | 1.408568 |
| O1 | C5 | 1.405519 |
| O2 | C12 | 1.405603 |
| O2 | C5 | 1.414501 |
| N3 | C18 | 1.449783 |
| N3 | C17 | 1.452538 |
| N3 | C16 | 1.440596 |
| C4 | C7 | 1.532338 |
| C4 | H22 | 1.100993 |
| C4 | C6 | 1.532174 |
| C4 | C8 | 1.552130 |
| C5 | C10 | 1.518180 |
| C5 | C9 | 1.527052 |
| C6 | H23 | 1.091371 |
| C6 | C9 | 1.525359 |
| C6 | H24 | 1.093702 |
| C7 | H26 | 1.091079 |
| C7 | C10 | 1.526100 |
| C7 | H25 | 1.093786 |
| C8 | C13 | 1.530549 |
| C8 | C15 | 1.532505 |
| C8 | C14 | 1.532541 |
| C9 | H27 | 1.094137 |
| C9 | H28 | 1.094199 |
| C10 | H29 | 1.093950 |
| C10 | H30 | 1.092588 |
| C11 | C12 | 1.527152 |
| C11 | H31 | 1.101461 |
| C11 | C16 | 1.523258 |
| C12 | H32 | 1.098496 |
| C12 | H33 | 1.093144 |
| C13 | H35 | 1.090996 |
| C13 | H36 | 1.090660 |
| C13 | H34 | 1.091929 |
| C14 | H38 | 1.090173 |
| C14 | H39 | 1.091808 |
| C14 | H37 | 1.092498 |
| C15 | H41 | 1.092695 |
| C15 | H42 | 1.090236 |
| C15 | H40 | 1.091749 |
| C16 | H44 | 1.095256 |
| C16 | H43 | 1.095303 |
| C17 | C19 | 1.527113 |
| C17 | H46 | 1.096885 |
| C17 | H45 | 1.096650 |
| C18 | H47 | 1.100536 |
| C18 | H48 | 1.091936 |
| C18 | C20 | 1.519972 |
| C19 | C21 | 1.520536 |
| C19 | H50 | 1.094279 |
| C19 | H49 | 1.092292 |
| C20 | H51 | 1.090034 |
| C20 | H53 | 1.090543 |
| C20 | H52 | 1.090805 |
| C21 | H56 | 1.092395 |
| C21 | H54 | 1.089897 |
| C21 | H55 | 1.090110 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29386284 | Eh |
| Nuclear Repulsion | 1910.55935811 | Eh |
| Electronic Energy | -2822.85322095 | Eh |
| One Electron Energy | -5034.09457239 | Eh |
| Two Electron Energy | 2211.24135144 | Eh |
| Potential Energy | -1820.13207480 | Eh |
| Kinetic Energy | 907.83821196 | Eh |
| Virial Ratio | 2.00490798 | |
| Dispersion correction | -0.029434900 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.54174 | -1.62602 | -0.08429 |
| y | -14.90138 | 14.81400 | -0.08738 |
| z | -3.98467 | 3.68482 | -0.29985 |
| μ [Debye] | 0.82225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29386284 | Eh |
| Final Single Point Energy | -912.32329774 | |
| Nuclear Repulsion | 1910.55935811 | Eh |
| Dispersion correction | -0.029434900 | Eh |
Report data
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