GENERAL INFO
| Title: | MECLIZINE_R_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285901 |
| 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 | 1.726305 |
| N2 | C8 | 1.472316 |
| N2 | C4 | 1.449168 |
| N2 | C5 | 1.447725 |
| N3 | C9 | 1.508123 |
| N3 | C6 | 1.497889 |
| N3 | C7 | 1.496082 |
| N3 | H56 | 1.021187 |
| C4 | C6 | 1.512866 |
| C4 | H30 | 1.105526 |
| C4 | H29 | 1.088468 |
| C5 | C7 | 1.513839 |
| C5 | H31 | 1.105844 |
| C5 | H32 | 1.088328 |
| C6 | H33 | 1.089860 |
| C6 | H34 | 1.087781 |
| C7 | H36 | 1.089600 |
| C7 | H35 | 1.089013 |
| C8 | C11 | 1.518908 |
| C8 | C10 | 1.517908 |
| C8 | H37 | 1.101696 |
| C9 | C12 | 1.499336 |
| C9 | H38 | 1.089898 |
| C9 | H39 | 1.089175 |
| C10 | C14 | 1.391971 |
| C10 | C13 | 1.387469 |
| C11 | C16 | 1.391750 |
| C11 | C15 | 1.388635 |
| C12 | C17 | 1.390799 |
| C12 | C18 | 1.390066 |
| C13 | C19 | 1.387164 |
| C13 | H40 | 1.083869 |
| C14 | C20 | 1.382521 |
| C14 | H41 | 1.082413 |
| C15 | C21 | 1.386961 |
| C15 | H42 | 1.084183 |
| C16 | C22 | 1.385451 |
| C16 | H43 | 1.083262 |
| C17 | C23 | 1.390107 |
| C17 | H44 | 1.085210 |
| C18 | C26 | 1.385996 |
| C18 | H45 | 1.085442 |
| C19 | C24 | 1.383527 |
| C19 | H46 | 1.081237 |
| C20 | C24 | 1.388324 |
| C20 | H47 | 1.081379 |
| C21 | C25 | 1.385549 |
| C21 | H48 | 1.082228 |
| C22 | C25 | 1.387504 |
| C22 | H49 | 1.082524 |
| C23 | C28 | 1.501933 |
| C23 | C27 | 1.393619 |
| C25 | H50 | 1.082081 |
| C26 | C27 | 1.384617 |
| C26 | H51 | 1.081981 |
| C27 | H52 | 1.083382 |
| C28 | H53 | 1.091187 |
| C28 | H54 | 1.089721 |
| C28 | H55 | 1.088808 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1539.09560999 | Eh |
| Nuclear Repulsion | 2599.57466163 | Eh |
| Electronic Energy | -4138.67027162 | Eh |
| One Electron Energy | -7239.50968500 | Eh |
| Two Electron Energy | 3100.83941337 | Eh |
| Potential Energy | -3072.46755937 | Eh |
| Kinetic Energy | 1533.37194938 | Eh |
| Virial Ratio | 2.00373273 | |
| Dispersion correction | -0.029182432 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.30572 | 38.71804 | -4.58768 |
| y | 10.28148 | -11.06697 | -0.78549 |
| z | -1.48459 | 1.69067 | 0.20608 |
| μ [Debye] | 11.84223 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1539.09560999 | Eh |
| Final Single Point Energy | -1539.12564228 | |
| Nuclear Repulsion | 2599.57466163 | Eh |
| Zero point vibrational energy | 0.48432313 | Eh |
| Dispersion correction | -0.029182432 | Eh |
| Total enthalpy | -1538.61571239 | Eh |
| Final Gibbs free energy | -1538.69390558 | Eh |
Report data
This HTML file
