GENERAL INFO
| Title: | MECLIZINE_R_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285905 |
| 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 | 1.720127 |
| N2 | C8 | 1.524665 |
| N2 | C4 | 1.501666 |
| N2 | C5 | 1.498502 |
| N2 | H56 | 1.020494 |
| N3 | C9 | 1.462111 |
| N3 | C6 | 1.444569 |
| N3 | C7 | 1.442204 |
| C4 | C6 | 1.511929 |
| C4 | H30 | 1.089543 |
| C4 | H29 | 1.086588 |
| C5 | C7 | 1.515328 |
| C5 | H31 | 1.089656 |
| C5 | H32 | 1.086474 |
| C6 | H33 | 1.106722 |
| C6 | H34 | 1.089787 |
| C7 | H36 | 1.106730 |
| C7 | H35 | 1.090369 |
| C8 | C11 | 1.513080 |
| C8 | C10 | 1.512182 |
| C8 | H37 | 1.090683 |
| C9 | C12 | 1.506832 |
| C9 | H39 | 1.100992 |
| C9 | H38 | 1.092341 |
| C10 | C14 | 1.391753 |
| C10 | C13 | 1.389951 |
| C11 | C16 | 1.392391 |
| C11 | C15 | 1.388999 |
| C12 | C17 | 1.393046 |
| C12 | C18 | 1.385684 |
| C13 | C19 | 1.384574 |
| C13 | H40 | 1.083952 |
| C14 | C20 | 1.382952 |
| C14 | H41 | 1.082792 |
| C15 | C21 | 1.385996 |
| C15 | H42 | 1.083785 |
| C16 | C22 | 1.385426 |
| C16 | H43 | 1.085920 |
| C17 | C23 | 1.387219 |
| C17 | H44 | 1.084853 |
| C18 | C26 | 1.389448 |
| C18 | H45 | 1.083909 |
| C19 | C24 | 1.385902 |
| C19 | H46 | 1.081112 |
| C20 | C24 | 1.388204 |
| C20 | H47 | 1.081135 |
| C21 | C25 | 1.385617 |
| C21 | H48 | 1.081872 |
| C22 | C25 | 1.386639 |
| C22 | H49 | 1.081913 |
| C23 | C28 | 1.503312 |
| C23 | C27 | 1.395496 |
| C25 | H50 | 1.081779 |
| C26 | C27 | 1.382069 |
| C26 | H51 | 1.082417 |
| C27 | H52 | 1.083717 |
| C28 | H54 | 1.091310 |
| C28 | H53 | 1.090350 |
| C28 | H55 | 1.089225 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1539.09060419 | Eh |
| Nuclear Repulsion | 2583.44854723 | Eh |
| Electronic Energy | -4122.53915141 | Eh |
| One Electron Energy | -7206.61004663 | Eh |
| Two Electron Energy | 3084.07089521 | Eh |
| Potential Energy | -3071.54046456 | Eh |
| Kinetic Energy | 1532.44986037 | Eh |
| Virial Ratio | 2.00433342 | |
| Dispersion correction | -0.029310067 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.52084 | 39.65621 | 0.13537 |
| y | 9.50599 | -8.65945 | 0.84654 |
| z | 0.79839 | -0.96955 | -0.17116 |
| μ [Debye] | 2.22208 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1539.09060419 | Eh |
| Final Single Point Energy | -1539.12336354 | |
| Nuclear Repulsion | 2583.44854723 | Eh |
| Zero point vibrational energy | 0.48413578 | Eh |
| Dispersion correction | -0.029310067 | Eh |
| Total enthalpy | -1538.61360914 | Eh |
| Final Gibbs free energy | -1538.69124142 | Eh |
Report data
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