GENERAL INFO
| Title: | spiroxamine_CONF171_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434129 |
| 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 | 1.405210 |
| O1 | C11 | 1.409886 |
| O2 | C5 | 1.412723 |
| O2 | C12 | 1.405259 |
| N3 | C17 | 1.452487 |
| N3 | C18 | 1.454060 |
| N3 | C16 | 1.444727 |
| C4 | H22 | 1.100999 |
| C4 | C7 | 1.532341 |
| C4 | C6 | 1.532034 |
| C4 | C8 | 1.551967 |
| C5 | C10 | 1.517859 |
| C5 | C9 | 1.527097 |
| C6 | H23 | 1.091334 |
| C6 | C9 | 1.524687 |
| C6 | H24 | 1.093515 |
| C7 | H26 | 1.091087 |
| C7 | C10 | 1.526733 |
| C7 | H25 | 1.093827 |
| C8 | C14 | 1.530546 |
| C8 | C13 | 1.532554 |
| C8 | C15 | 1.532712 |
| C9 | H27 | 1.094019 |
| C9 | H28 | 1.094237 |
| C10 | H30 | 1.092485 |
| C10 | H29 | 1.093980 |
| C11 | H31 | 1.099493 |
| C11 | C12 | 1.531004 |
| C11 | C16 | 1.515828 |
| C12 | H32 | 1.097742 |
| C12 | H33 | 1.093513 |
| C13 | H34 | 1.092734 |
| C13 | H35 | 1.090252 |
| C13 | H36 | 1.091819 |
| C14 | H37 | 1.091155 |
| C14 | H39 | 1.090669 |
| C14 | H38 | 1.091934 |
| C15 | H41 | 1.090103 |
| C15 | H40 | 1.091773 |
| C15 | H42 | 1.092466 |
| C16 | H43 | 1.093903 |
| C16 | H44 | 1.103207 |
| C17 | C19 | 1.526125 |
| C17 | H46 | 1.101946 |
| C17 | H45 | 1.093650 |
| C18 | C20 | 1.526981 |
| C18 | H48 | 1.089770 |
| C18 | H47 | 1.093099 |
| C19 | H49 | 1.094084 |
| C19 | H50 | 1.093460 |
| C19 | C21 | 1.520530 |
| C20 | H53 | 1.089998 |
| C20 | H52 | 1.090743 |
| C20 | H51 | 1.091368 |
| C21 | H55 | 1.091687 |
| C21 | H54 | 1.090141 |
| C21 | H56 | 1.088949 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29551835 | Eh |
| Nuclear Repulsion | 1916.43640399 | Eh |
| Electronic Energy | -2828.73192234 | Eh |
| One Electron Energy | -5045.88253660 | Eh |
| Two Electron Energy | 2217.15061426 | Eh |
| Potential Energy | -1820.13142101 | Eh |
| Kinetic Energy | 907.83590266 | Eh |
| Virial Ratio | 2.00491236 | |
| Dispersion correction | -0.029567530 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.68195 | -2.93402 | -0.25207 |
| y | -14.16049 | 13.97601 | -0.18448 |
| z | -2.53031 | 2.48281 | -0.04750 |
| μ [Debye] | 0.80309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29551835 | Eh |
| Final Single Point Energy | -912.32508588 | |
| Nuclear Repulsion | 1916.43640399 | Eh |
| Dispersion correction | -0.029567530 | Eh |
Report data
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