GENERAL INFO
| Title: | MECLIZINE_R_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285902 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C25H28ClN2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.726693 |
| N2 | C8 | 1.472077 |
| N2 | C5 | 1.449039 |
| N2 | C4 | 1.447509 |
| N3 | C9 | 1.508079 |
| N3 | C7 | 1.497706 |
| N3 | C6 | 1.496347 |
| N3 | H56 | 1.021108 |
| C4 | C6 | 1.513911 |
| C4 | H30 | 1.105835 |
| C4 | H29 | 1.088302 |
| C5 | C7 | 1.512875 |
| C5 | H31 | 1.105510 |
| C5 | H32 | 1.088501 |
| C6 | H33 | 1.089581 |
| C6 | H34 | 1.089031 |
| C7 | H36 | 1.089854 |
| C7 | H35 | 1.087785 |
| C8 | C11 | 1.518582 |
| C8 | C10 | 1.518183 |
| C8 | H37 | 1.101700 |
| C9 | C12 | 1.499155 |
| C9 | H39 | 1.090006 |
| C9 | H38 | 1.089157 |
| C10 | C14 | 1.390965 |
| C10 | C13 | 1.388435 |
| C11 | C16 | 1.392376 |
| C11 | C15 | 1.387983 |
| C12 | C17 | 1.393682 |
| C12 | C18 | 1.387149 |
| C13 | C19 | 1.385333 |
| C13 | H40 | 1.083887 |
| C14 | C20 | 1.384104 |
| C14 | H41 | 1.082960 |
| C15 | C21 | 1.388626 |
| C15 | H42 | 1.084210 |
| C16 | C22 | 1.384016 |
| C16 | H43 | 1.082800 |
| C17 | C23 | 1.388426 |
| C17 | H44 | 1.086991 |
| C18 | C26 | 1.387554 |
| C18 | H45 | 1.083752 |
| C19 | C24 | 1.384922 |
| C19 | H46 | 1.081230 |
| C20 | C24 | 1.386518 |
| C20 | H47 | 1.081416 |
| C21 | C25 | 1.384319 |
| C21 | H48 | 1.082258 |
| C22 | C25 | 1.389085 |
| C22 | H49 | 1.082414 |
| C23 | C28 | 1.501895 |
| C23 | C27 | 1.395059 |
| C25 | H50 | 1.082130 |
| C26 | C27 | 1.383193 |
| C26 | H51 | 1.081987 |
| C27 | H52 | 1.083427 |
| C28 | H53 | 1.090848 |
| C28 | H54 | 1.090134 |
| C28 | H55 | 1.088808 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1539.09230676 | Eh |
| Nuclear Repulsion | 2607.23495076 | Eh |
| Electronic Energy | -4146.32725752 | Eh |
| One Electron Energy | -7254.75865392 | Eh |
| Two Electron Energy | 3108.43139640 | Eh |
| Potential Energy | -3072.48445778 | Eh |
| Kinetic Energy | 1533.39215102 | Eh |
| Virial Ratio | 2.00371735 | |
| Dispersion correction | -0.029187393 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.22155 | -30.83728 | 4.38426 |
| y | -24.21574 | 22.19646 | -2.01928 |
| z | -0.28485 | -0.11746 | -0.40231 |
| μ [Debye] | 12.31162 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1539.09230676 | Eh |
| Final Single Point Energy | -1539.12565597 | |
| Nuclear Repulsion | 2607.23495076 | Eh |
| Zero point vibrational energy | 0.4843677 | Eh |
| Dispersion correction | -0.029187393 | Eh |
| Total enthalpy | -1538.61570516 | Eh |
| Final Gibbs free energy | -1538.6934367 | Eh |
Report data
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