GENERAL INFO
| Title: | /Bare_ion/piperidine-N-prot/DFT_OptFreq Fentanyl_NProt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451622 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C22H29N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.233905 |
| N2 | C9 | 1.488926 |
| N2 | H54 | 1.055908 |
| N2 | C7 | 1.488596 |
| N2 | C8 | 1.496029 |
| N3 | C11 | 1.438224 |
| N3 | C4 | 1.479524 |
| N3 | C12 | 1.356707 |
| C4 | H26 | 1.088175 |
| C4 | C6 | 1.528424 |
| C4 | C5 | 1.541848 |
| C5 | H27 | 1.085960 |
| C5 | H28 | 1.089562 |
| C5 | C7 | 1.531042 |
| C6 | H30 | 1.089686 |
| C6 | H29 | 1.091494 |
| C6 | C8 | 1.525137 |
| C7 | H31 | 1.090644 |
| C7 | H32 | 1.088064 |
| C8 | H33 | 1.087967 |
| C8 | H34 | 1.089667 |
| C9 | H36 | 1.089736 |
| C9 | H35 | 1.091555 |
| C9 | C10 | 1.525148 |
| C10 | H37 | 1.091887 |
| C10 | H38 | 1.090701 |
| C10 | C13 | 1.510459 |
| C11 | C15 | 1.388103 |
| C11 | C16 | 1.386657 |
| C12 | C14 | 1.511303 |
| C13 | C18 | 1.390353 |
| C13 | C19 | 1.391791 |
| C14 | C17 | 1.521295 |
| C14 | H39 | 1.094382 |
| C14 | H40 | 1.088697 |
| C15 | C20 | 1.385068 |
| C15 | H41 | 1.083383 |
| C16 | H42 | 1.083796 |
| C16 | C21 | 1.386934 |
| C17 | H44 | 1.088910 |
| C17 | H45 | 1.089925 |
| C17 | H43 | 1.087454 |
| C18 | C23 | 1.387670 |
| C18 | H46 | 1.084988 |
| C19 | C24 | 1.384313 |
| C19 | H47 | 1.084536 |
| C20 | C22 | 1.388011 |
| C20 | H48 | 1.081938 |
| C21 | H49 | 1.081976 |
| C21 | C22 | 1.386013 |
| C22 | H50 | 1.081893 |
| C23 | H51 | 1.082653 |
| C23 | C25 | 1.385242 |
| C24 | H52 | 1.082225 |
| C24 | C25 | 1.387469 |
| C25 | H53 | 1.082265 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1040.43463268 | Eh |
| Nuclear Repulsion | 2358.43227743 | Eh |
| Electronic Energy | -3398.86691012 | Eh |
| One Electron Energy | -6075.49132538 | Eh |
| Two Electron Energy | 2676.62441527 | Eh |
| Potential Energy | -2075.81598737 | Eh |
| Kinetic Energy | 1035.38135469 | Eh |
| Virial Ratio | 2.00488060 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.61843 | 4.48311 | -0.13532 |
| y | -5.03190 | 2.85818 | -2.17372 |
| z | 1.71578 | -1.93933 | -0.22355 |
| μ [Debye] | 5.56494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1040.43463268 | Eh |
| Dispersion correction | -0.03422874 | Eh |
| Final Single Point Energy | -1040.46964211 | Eh |
| Nuclear Repulsion | 2358.43227743 | Eh |
| Zero point vibrational energy | 0.48117044 | Eh |
| Total enthalpy | -1039.96505832 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03485283 | Eh |
| Rotational entropy | 0.01657408 | Eh |
| Translational entropy | 0.02059393 | Eh |
| Final entropy | 0.07202084 | Eh |
| Final Gibbs free energy | -1040.03707916 | Eh |
Report data
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