GENERAL INFO
| Title: | spiroxamine_CONF676_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434017 |
| 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 | 1.406839 |
| O1 | C5 | 1.410626 |
| O2 | C12 | 1.402652 |
| O2 | C5 | 1.404348 |
| N3 | C16 | 1.438893 |
| N3 | C18 | 1.453676 |
| N3 | C17 | 1.446029 |
| C4 | H22 | 1.101009 |
| C4 | C7 | 1.532915 |
| C4 | C6 | 1.532393 |
| C4 | C8 | 1.552204 |
| C5 | C10 | 1.528299 |
| C5 | C9 | 1.517425 |
| C6 | H23 | 1.091319 |
| C6 | C9 | 1.526180 |
| C6 | H24 | 1.093060 |
| C7 | H26 | 1.091136 |
| C7 | C10 | 1.525371 |
| C7 | H25 | 1.093400 |
| C8 | C15 | 1.532171 |
| C8 | C13 | 1.531036 |
| C8 | C14 | 1.532683 |
| C9 | H28 | 1.094086 |
| C9 | H27 | 1.092293 |
| C10 | H30 | 1.094316 |
| C10 | H29 | 1.094543 |
| C11 | H31 | 1.096856 |
| C11 | C12 | 1.538898 |
| C11 | C16 | 1.521796 |
| C12 | H32 | 1.099593 |
| C12 | H33 | 1.090961 |
| C13 | H35 | 1.090820 |
| C13 | H36 | 1.092094 |
| C13 | H34 | 1.091021 |
| C14 | H38 | 1.090294 |
| C14 | H39 | 1.091797 |
| C14 | H37 | 1.092690 |
| C15 | H40 | 1.092708 |
| C15 | H42 | 1.091799 |
| C15 | H41 | 1.090304 |
| C16 | H44 | 1.093403 |
| C16 | H43 | 1.107562 |
| C17 | C19 | 1.525501 |
| C17 | H46 | 1.103646 |
| C17 | H45 | 1.093718 |
| C18 | H48 | 1.097426 |
| C18 | C20 | 1.522995 |
| C18 | H47 | 1.095851 |
| C19 | C21 | 1.521373 |
| C19 | H50 | 1.093507 |
| C19 | H49 | 1.094327 |
| C20 | H51 | 1.089832 |
| C20 | H52 | 1.091198 |
| C20 | H53 | 1.089091 |
| C21 | H54 | 1.092178 |
| C21 | H55 | 1.089525 |
| C21 | H56 | 1.090079 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29184805 | Eh |
| Nuclear Repulsion | 1969.94749292 | Eh |
| Electronic Energy | -2882.23934098 | Eh |
| One Electron Energy | -5153.06123247 | Eh |
| Two Electron Energy | 2270.82189149 | Eh |
| Potential Energy | -1820.12797033 | Eh |
| Kinetic Energy | 907.83612227 | Eh |
| Virial Ratio | 2.00490807 | |
| Dispersion correction | -0.031838746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.50679 | -5.00610 | -0.49931 |
| y | -18.22183 | 18.11225 | -0.10957 |
| z | -1.24740 | 1.57238 | 0.32499 |
| μ [Debye] | 1.53970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29184805 | Eh |
| Final Single Point Energy | -912.3236868 | |
| Nuclear Repulsion | 1969.94749292 | Eh |
| Dispersion correction | -0.031838746 | Eh |
Report data
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