GENERAL INFO
| Title: | MECLIZINE_R_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285904 |
| 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 | 1.720233 |
| N2 | C8 | 1.524336 |
| N2 | C4 | 1.500431 |
| N2 | C5 | 1.500167 |
| N2 | H56 | 1.020498 |
| N3 | C9 | 1.462005 |
| N3 | C7 | 1.444227 |
| N3 | C6 | 1.442273 |
| C4 | C6 | 1.514454 |
| C4 | H30 | 1.089521 |
| C4 | H29 | 1.086665 |
| C5 | C7 | 1.512933 |
| C5 | H31 | 1.089685 |
| C5 | H32 | 1.086338 |
| C6 | H33 | 1.106682 |
| C6 | H34 | 1.090371 |
| C7 | H36 | 1.106824 |
| C7 | H35 | 1.089830 |
| C8 | C11 | 1.513194 |
| C8 | C10 | 1.512244 |
| C8 | H37 | 1.090689 |
| C9 | C12 | 1.507094 |
| C9 | H38 | 1.101027 |
| C9 | H39 | 1.092280 |
| C10 | C14 | 1.391782 |
| C10 | C13 | 1.389852 |
| C11 | C16 | 1.392445 |
| C11 | C15 | 1.389011 |
| C12 | C18 | 1.391037 |
| C12 | C17 | 1.387874 |
| C13 | C19 | 1.384660 |
| C13 | H40 | 1.083913 |
| C14 | C20 | 1.382844 |
| C14 | H41 | 1.082830 |
| C15 | C21 | 1.386089 |
| C15 | H42 | 1.083793 |
| C16 | C22 | 1.385497 |
| C16 | H43 | 1.085888 |
| C17 | C23 | 1.393195 |
| C17 | H44 | 1.085520 |
| C18 | C26 | 1.383992 |
| C18 | H45 | 1.083379 |
| C19 | C24 | 1.385887 |
| C19 | H46 | 1.081120 |
| C20 | C24 | 1.388240 |
| C20 | H47 | 1.081137 |
| C21 | C25 | 1.385640 |
| C21 | H48 | 1.081873 |
| C22 | C25 | 1.386751 |
| C22 | H49 | 1.081916 |
| C23 | C28 | 1.503272 |
| C23 | C27 | 1.389952 |
| C25 | H50 | 1.081776 |
| C26 | C27 | 1.387529 |
| C26 | H51 | 1.082618 |
| C27 | H52 | 1.083547 |
| C28 | H54 | 1.091749 |
| C28 | H55 | 1.089539 |
| C28 | H53 | 1.089378 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1539.09067022 | Eh |
| Nuclear Repulsion | 2585.95623302 | Eh |
| Electronic Energy | -4125.04690324 | Eh |
| One Electron Energy | -7211.67180597 | Eh |
| Two Electron Energy | 3086.62490273 | Eh |
| Potential Energy | -3071.54059595 | Eh |
| Kinetic Energy | 1532.44992573 | Eh |
| Virial Ratio | 2.00433342 | |
| Dispersion correction | -0.029273331 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.70382 | -29.53445 | -0.83063 |
| y | -23.44524 | 21.54587 | -1.89937 |
| z | -2.83429 | 2.65883 | -0.17546 |
| μ [Debye] | 5.28812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1539.09067022 | Eh |
| Final Single Point Energy | -1539.12341114 | |
| Nuclear Repulsion | 2585.95623302 | Eh |
| Zero point vibrational energy | 0.48406447 | Eh |
| Dispersion correction | -0.029273331 | Eh |
| Total enthalpy | -1538.6137019 | Eh |
| Final Gibbs free energy | -1538.69150309 | Eh |
Report data
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