GENERAL INFO
| Title: | spiroxamine_CONF30_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434085 |
| 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 | 1.413837 |
| O1 | C5 | 1.419691 |
| O2 | C12 | 1.406496 |
| O2 | C5 | 1.404630 |
| N3 | C18 | 1.450886 |
| N3 | C17 | 1.449331 |
| N3 | C16 | 1.451313 |
| C4 | C7 | 1.532478 |
| C4 | H22 | 1.101039 |
| C4 | C6 | 1.532146 |
| C4 | C8 | 1.552402 |
| C5 | C10 | 1.520694 |
| C5 | C9 | 1.526401 |
| C6 | H23 | 1.091109 |
| C6 | C9 | 1.526172 |
| C6 | H24 | 1.093864 |
| C7 | C10 | 1.524897 |
| C7 | H25 | 1.093581 |
| C7 | H26 | 1.091392 |
| C8 | C15 | 1.532489 |
| C8 | C13 | 1.530257 |
| C8 | C14 | 1.532536 |
| C9 | H27 | 1.093665 |
| C9 | H28 | 1.094497 |
| C10 | H30 | 1.093132 |
| C10 | H29 | 1.094246 |
| C11 | C12 | 1.522007 |
| C11 | H31 | 1.093874 |
| C11 | C16 | 1.530013 |
| C12 | H32 | 1.090264 |
| C12 | H33 | 1.098154 |
| C13 | H35 | 1.092014 |
| C13 | H34 | 1.091075 |
| C13 | H36 | 1.090621 |
| C14 | H37 | 1.092613 |
| C14 | H38 | 1.090250 |
| C14 | H39 | 1.091768 |
| C15 | H42 | 1.090190 |
| C15 | H40 | 1.091924 |
| C15 | H41 | 1.092502 |
| C16 | H44 | 1.098163 |
| C16 | H43 | 1.094708 |
| C17 | H45 | 1.102208 |
| C17 | H46 | 1.094712 |
| C17 | C19 | 1.523410 |
| C18 | C20 | 1.527304 |
| C18 | H47 | 1.093395 |
| C18 | H48 | 1.093675 |
| C19 | H50 | 1.093925 |
| C19 | C21 | 1.520860 |
| C19 | H49 | 1.093517 |
| C20 | H52 | 1.090652 |
| C20 | H51 | 1.091256 |
| C20 | H53 | 1.090589 |
| C21 | H55 | 1.089998 |
| C21 | H54 | 1.091635 |
| C21 | H56 | 1.089350 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29536751 | Eh |
| Nuclear Repulsion | 1891.40849465 | Eh |
| Electronic Energy | -2803.70386215 | Eh |
| One Electron Energy | -4995.91873615 | Eh |
| Two Electron Energy | 2192.21487400 | Eh |
| Potential Energy | -1820.12482311 | Eh |
| Kinetic Energy | 907.82945560 | Eh |
| Virial Ratio | 2.00491933 | |
| Dispersion correction | -0.029323694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.03639 | -3.41782 | -0.38142 |
| y | -7.54155 | 7.33459 | -0.20695 |
| z | 1.33642 | -1.31818 | 0.01824 |
| μ [Debye] | 1.10399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29536751 | Eh |
| Final Single Point Energy | -912.3246912 | |
| Nuclear Repulsion | 1891.40849465 | Eh |
| Dispersion correction | -0.029323694 | Eh |
Report data
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