GENERAL INFO
| Title: | MECLIZINE_R_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285900 |
| 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 | 1.726491 |
| N2 | C8 | 1.471900 |
| N2 | C4 | 1.448662 |
| N2 | C5 | 1.448248 |
| N3 | C9 | 1.508009 |
| N3 | C6 | 1.498041 |
| N3 | C7 | 1.495621 |
| N3 | H56 | 1.021175 |
| C4 | C6 | 1.512936 |
| C4 | H30 | 1.105660 |
| C4 | H29 | 1.088174 |
| C5 | C7 | 1.513566 |
| C5 | H31 | 1.105765 |
| C5 | H32 | 1.088650 |
| C6 | H33 | 1.089837 |
| C6 | H34 | 1.087827 |
| C7 | H36 | 1.089629 |
| C7 | H35 | 1.089018 |
| C8 | C11 | 1.518642 |
| C8 | C10 | 1.518251 |
| C8 | H37 | 1.101721 |
| C9 | C12 | 1.499139 |
| C9 | H38 | 1.089989 |
| C9 | H39 | 1.089126 |
| C10 | C14 | 1.391142 |
| C10 | C13 | 1.388282 |
| C11 | C16 | 1.392304 |
| C11 | C15 | 1.387941 |
| C12 | C17 | 1.393643 |
| C12 | C18 | 1.387107 |
| C13 | C19 | 1.385578 |
| C13 | H40 | 1.083878 |
| C14 | C20 | 1.383912 |
| C14 | H41 | 1.082884 |
| C15 | C21 | 1.388489 |
| C15 | H42 | 1.084181 |
| C16 | C22 | 1.384182 |
| C16 | H43 | 1.082815 |
| C17 | C23 | 1.388412 |
| C17 | H44 | 1.087016 |
| C18 | C26 | 1.387568 |
| C18 | H45 | 1.083743 |
| C19 | C24 | 1.384757 |
| C19 | H46 | 1.081246 |
| C20 | C24 | 1.386791 |
| C20 | H47 | 1.081416 |
| C21 | C25 | 1.384437 |
| C21 | H48 | 1.082247 |
| C22 | C25 | 1.388968 |
| C22 | H49 | 1.082433 |
| C23 | C28 | 1.501809 |
| C23 | C27 | 1.395001 |
| C25 | H50 | 1.082118 |
| C26 | C27 | 1.383294 |
| C26 | H51 | 1.081990 |
| C27 | H52 | 1.083429 |
| C28 | H54 | 1.090933 |
| C28 | H53 | 1.090032 |
| C28 | H55 | 1.088827 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1539.09301414 | Eh |
| Nuclear Repulsion | 2580.93575297 | Eh |
| Electronic Energy | -4120.02876712 | Eh |
| One Electron Energy | -7202.54732023 | Eh |
| Two Electron Energy | 3082.51855311 | Eh |
| Potential Energy | -3071.54360363 | Eh |
| Kinetic Energy | 1532.45058949 | Eh |
| Virial Ratio | 2.00433451 | |
| Dispersion correction | -0.029167959 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.69418 | 38.98798 | -4.70620 |
| y | 7.41136 | -8.07904 | -0.66768 |
| z | 4.31646 | -4.18226 | 0.13420 |
| μ [Debye] | 12.08680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1539.09301414 | Eh |
| Final Single Point Energy | -1539.12562289 | |
| Nuclear Repulsion | 2580.93575297 | Eh |
| Zero point vibrational energy | 0.48429667 | Eh |
| Dispersion correction | -0.029167959 | Eh |
| Total enthalpy | -1538.61571367 | Eh |
| Final Gibbs free energy | -1538.69412475 | Eh |
Report data
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