GENERAL INFO
| Title: | spiroxamine_CONF355_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434077 |
| 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 | 1.408315 |
| O1 | C5 | 1.404973 |
| O2 | C12 | 1.407412 |
| O2 | C5 | 1.414903 |
| N3 | C16 | 1.441559 |
| N3 | C18 | 1.452646 |
| N3 | C17 | 1.448495 |
| C4 | H22 | 1.100925 |
| C4 | C6 | 1.531918 |
| C4 | C7 | 1.532201 |
| C4 | C8 | 1.551505 |
| C5 | C10 | 1.518338 |
| C5 | C9 | 1.526204 |
| C6 | H23 | 1.091271 |
| C6 | C9 | 1.525587 |
| C6 | H24 | 1.093581 |
| C7 | H26 | 1.091004 |
| C7 | C10 | 1.526802 |
| C7 | H25 | 1.093653 |
| C8 | C13 | 1.532823 |
| C8 | C15 | 1.530591 |
| C8 | C14 | 1.532566 |
| C9 | H27 | 1.094046 |
| C9 | H28 | 1.094219 |
| C10 | H30 | 1.092633 |
| C10 | H29 | 1.093852 |
| C11 | H31 | 1.100727 |
| C11 | C12 | 1.526497 |
| C11 | C16 | 1.524066 |
| C12 | H32 | 1.098635 |
| C12 | H33 | 1.092827 |
| C13 | H35 | 1.092505 |
| C13 | H36 | 1.091670 |
| C13 | H34 | 1.090209 |
| C14 | H39 | 1.090258 |
| C14 | H38 | 1.091703 |
| C14 | H37 | 1.092543 |
| C15 | H41 | 1.092005 |
| C15 | H42 | 1.091055 |
| C15 | H40 | 1.090842 |
| C16 | H44 | 1.095178 |
| C16 | H43 | 1.095106 |
| C17 | C19 | 1.524485 |
| C17 | H46 | 1.092487 |
| C17 | H45 | 1.102796 |
| C18 | H47 | 1.099908 |
| C18 | H48 | 1.090604 |
| C18 | C20 | 1.521141 |
| C19 | H50 | 1.092256 |
| C19 | C21 | 1.521727 |
| C19 | H49 | 1.093662 |
| C20 | H51 | 1.089568 |
| C20 | H52 | 1.090885 |
| C20 | H53 | 1.090753 |
| C21 | H56 | 1.089747 |
| C21 | H54 | 1.091583 |
| C21 | H55 | 1.091446 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29468879 | Eh |
| Nuclear Repulsion | 1908.63751089 | Eh |
| Electronic Energy | -2820.93219967 | Eh |
| One Electron Energy | -5030.22286834 | Eh |
| Two Electron Energy | 2209.29066866 | Eh |
| Potential Energy | -1820.12922344 | Eh |
| Kinetic Energy | 907.83453465 | Eh |
| Virial Ratio | 2.00491296 | |
| Dispersion correction | -0.028980402 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.92923 | -2.08578 | -0.15654 |
| y | -15.92751 | 15.80270 | -0.12480 |
| z | -3.66347 | 3.40796 | -0.25551 |
| μ [Debye] | 0.82508 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29468879 | Eh |
| Final Single Point Energy | -912.32366919 | |
| Nuclear Repulsion | 1908.63751089 | Eh |
| Dispersion correction | -0.028980402 | Eh |
Report data
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