GENERAL INFO
| Title: | /Bare_ion/piperidine-N-prot/DFT_OptFreq cis_Isofentanyl_NProt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451619 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C22H29N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.239560 |
| N2 | C8 | 1.487245 |
| N2 | C10 | 1.495223 |
| N2 | C7 | 1.492466 |
| N2 | H54 | 1.048325 |
| N3 | C11 | 1.444432 |
| N3 | C4 | 1.480136 |
| N3 | C12 | 1.351929 |
| C4 | C5 | 1.543060 |
| C4 | H26 | 1.088604 |
| C4 | C6 | 1.551578 |
| C5 | H27 | 1.095436 |
| C5 | C9 | 1.524159 |
| C5 | C7 | 1.533480 |
| C6 | C8 | 1.525762 |
| C6 | H28 | 1.091090 |
| C6 | H29 | 1.090785 |
| C7 | H30 | 1.091971 |
| C7 | H31 | 1.090640 |
| C8 | H33 | 1.088907 |
| C8 | H32 | 1.092035 |
| C9 | H35 | 1.091418 |
| C9 | H36 | 1.092397 |
| C9 | H34 | 1.092149 |
| C10 | H37 | 1.092056 |
| C10 | H38 | 1.091608 |
| C10 | C13 | 1.504255 |
| C11 | C15 | 1.388190 |
| C11 | C16 | 1.388997 |
| C12 | C14 | 1.509445 |
| C13 | C18 | 1.390796 |
| C13 | C17 | 1.394294 |
| C14 | H40 | 1.088013 |
| C14 | H39 | 1.090870 |
| C14 | C19 | 1.533897 |
| C15 | C20 | 1.388917 |
| C15 | H41 | 1.083573 |
| C16 | C21 | 1.388852 |
| C16 | H42 | 1.085022 |
| C17 | H43 | 1.086509 |
| C17 | C22 | 1.387138 |
| C18 | H44 | 1.085816 |
| C18 | C23 | 1.389744 |
| C19 | H46 | 1.092122 |
| C19 | H47 | 1.090587 |
| C19 | H45 | 1.091760 |
| C20 | H48 | 1.083868 |
| C20 | C24 | 1.389603 |
| C21 | H49 | 1.083849 |
| C21 | C24 | 1.389318 |
| C22 | C25 | 1.390867 |
| C22 | H50 | 1.083929 |
| C23 | C25 | 1.388221 |
| C23 | H51 | 1.083861 |
| C24 | H52 | 1.083766 |
| C25 | H53 | 1.083962 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1041.10285402 | Eh |
| Nuclear Repulsion | 2302.41784541 | Eh |
| Electronic Energy | -3343.52069943 | Eh |
| One Electron Energy | -5962.51577762 | Eh |
| Two Electron Energy | 2618.99507819 | Eh |
| Potential Energy | -2077.90562924 | Eh |
| Kinetic Energy | 1036.80277522 | Eh |
| Virial Ratio | 2.00414744 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.96071 | -2.24213 | -0.28143 |
| y | 3.42403 | -2.08048 | 1.34355 |
| z | -1.02070 | 1.36341 | 0.34270 |
| μ [Debye] | 3.59624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1041.10285402 | Eh |
| Dispersion correction | -0.12751904 | Eh |
| Final Single Point Energy | -1041.24493289 | Eh |
| Nuclear Repulsion | 2302.41784541 | Eh |
| Zero point vibrational energy | 0.48111895 | Eh |
| Total enthalpy | -1040.74000354 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03546048 | Eh |
| Rotational entropy | 0.01672687 | Eh |
| Translational entropy | 0.02059393 | Eh |
| Final entropy | 0.07278128 | Eh |
| Final Gibbs free energy | -1040.81278482 | Eh |
Report data
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