GENERAL INFO
| Title: | Spiroxamine_0c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285158 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C18H36NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.524420 |
| C1 | H20 | 1.090758 |
| C1 | H19 | 1.090752 |
| C1 | H18 | 1.088170 |
| C2 | C3 | 1.517499 |
| C2 | H22 | 1.094559 |
| C2 | H21 | 1.091642 |
| C3 | N4 | 1.503051 |
| C3 | H24 | 1.089458 |
| C3 | H23 | 1.089373 |
| N4 | C7 | 1.507903 |
| N4 | C5 | 1.503439 |
| N4 | H43 | 1.029259 |
| C5 | C6 | 1.513354 |
| C5 | H26 | 1.089527 |
| C5 | H25 | 1.088193 |
| C6 | H29 | 1.090031 |
| C6 | H27 | 1.088863 |
| C6 | H28 | 1.088674 |
| C7 | C8 | 1.522418 |
| C7 | H31 | 1.088466 |
| C7 | H30 | 1.087644 |
| C8 | C9 | 1.537200 |
| C8 | O17 | 1.413744 |
| C8 | H32 | 1.091722 |
| C9 | O10 | 1.414344 |
| C9 | H33 | 1.090404 |
| C9 | H34 | 1.089618 |
| O10 | C11 | 1.427053 |
| C11 | C12 | 1.520212 |
| C11 | C16 | 1.511551 |
| C11 | O17 | 1.435269 |
| C12 | C13 | 1.526297 |
| C12 | H35 | 1.092268 |
| C12 | H36 | 1.091324 |
| C13 | C14 | 1.532568 |
| C13 | H38 | 1.093233 |
| C13 | H37 | 1.088802 |
| C14 | C45 | 1.554671 |
| C14 | C15 | 1.532747 |
| C14 | H44 | 1.099020 |
| C15 | C16 | 1.527096 |
| C15 | H40 | 1.092979 |
| C15 | H39 | 1.089200 |
| C16 | H42 | 1.092612 |
| C16 | H41 | 1.092190 |
| C45 | C46 | 1.533721 |
| C45 | C48 | 1.533651 |
| C45 | C47 | 1.532285 |
| C46 | H49 | 1.092603 |
| C46 | H51 | 1.090742 |
| C46 | H50 | 1.090449 |
| C47 | H54 | 1.091157 |
| C47 | H53 | 1.091071 |
| C47 | H52 | 1.091038 |
| C48 | H57 | 1.092607 |
| C48 | H55 | 1.090731 |
| C48 | H56 | 1.090156 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.69288433 | Eh |
| Nuclear Repulsion | 1950.64150964 | Eh |
| Electronic Energy | -2863.33439397 | Eh |
| One Electron Energy | -5093.13914622 | Eh |
| Two Electron Energy | 2229.80475225 | Eh |
| Potential Energy | -1820.21604974 | Eh |
| Kinetic Energy | 907.52316541 | Eh |
| Virial Ratio | 2.00569651 | |
| Dispersion correction | -0.031855648 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.44009 | -6.85230 | -4.41221 |
| y | 10.40913 | -10.82932 | -0.42019 |
| z | 3.85224 | -3.41758 | 0.43466 |
| μ [Debye] | 11.31973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.69288433 | Eh |
| Final Single Point Energy | -912.72696859 | |
| Nuclear Repulsion | 1950.64150964 | Eh |
| Zero point vibrational energy | 0.53471335 | Eh |
| Dispersion correction | -0.031855648 | Eh |
| Total enthalpy | -912.16827645 | Eh |
| Final Gibbs free energy | -912.24043207 | Eh |
Report data
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