GENERAL INFO
| Title: | /Bare_ion/piperidine-N-prot/DFT_OptFreq AcetylFentanyl_NProt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451615 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H27N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.233418 |
| N2 | C8 | 1.496677 |
| N2 | C7 | 1.488457 |
| N2 | C9 | 1.489159 |
| N2 | H51 | 1.055031 |
| N3 | C11 | 1.438470 |
| N3 | C4 | 1.479084 |
| N3 | C12 | 1.355419 |
| C4 | H25 | 1.088012 |
| C4 | C5 | 1.542579 |
| C4 | C6 | 1.528797 |
| C5 | H27 | 1.089529 |
| C5 | H26 | 1.086102 |
| C5 | C7 | 1.530544 |
| C6 | C8 | 1.525347 |
| C6 | H28 | 1.091500 |
| C6 | H29 | 1.089705 |
| C7 | H31 | 1.088076 |
| C7 | H30 | 1.090619 |
| C8 | H33 | 1.089619 |
| C8 | H32 | 1.088213 |
| C9 | C10 | 1.525344 |
| C9 | H35 | 1.091518 |
| C9 | H34 | 1.089650 |
| C10 | H36 | 1.090749 |
| C10 | H37 | 1.091879 |
| C10 | C13 | 1.510472 |
| C11 | C15 | 1.386640 |
| C11 | C14 | 1.388088 |
| C12 | C16 | 1.502834 |
| C13 | C17 | 1.390356 |
| C13 | C18 | 1.391716 |
| C14 | C19 | 1.385123 |
| C14 | H38 | 1.083402 |
| C15 | H39 | 1.083723 |
| C15 | C20 | 1.386929 |
| C16 | H40 | 1.090580 |
| C16 | H41 | 1.085850 |
| C16 | H42 | 1.087376 |
| C17 | H43 | 1.085006 |
| C17 | C22 | 1.387484 |
| C18 | C23 | 1.384341 |
| C18 | H44 | 1.084629 |
| C19 | H45 | 1.081931 |
| C19 | C21 | 1.387922 |
| C20 | C21 | 1.386037 |
| C20 | H46 | 1.081961 |
| C21 | H47 | 1.081893 |
| C22 | H48 | 1.082700 |
| C22 | C24 | 1.385377 |
| C23 | H49 | 1.082086 |
| C23 | C24 | 1.387119 |
| C24 | H50 | 1.082226 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1001.11303149 | Eh |
| Nuclear Repulsion | 2202.78461101 | Eh |
| Electronic Energy | -3203.89764250 | Eh |
| One Electron Energy | -5712.83602727 | Eh |
| Two Electron Energy | 2508.93838477 | Eh |
| Potential Energy | -1997.77671973 | Eh |
| Kinetic Energy | 996.66368824 | Eh |
| Virial Ratio | 2.00446424 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.60301 | -3.70080 | -0.09779 |
| y | 7.55149 | -5.74628 | 1.80521 |
| z | 2.91104 | -1.98177 | 0.92926 |
| μ [Debye] | 5.16672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1001.11303149 | Eh |
| Dispersion correction | -0.03173087 | Eh |
| Final Single Point Energy | -1001.14999081 | Eh |
| Nuclear Repulsion | 2202.78461101 | Eh |
| Zero point vibrational energy | 0.45223943 | Eh |
| Total enthalpy | -1000.67563704 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03252881 | Eh |
| Rotational entropy | 0.01648051 | Eh |
| Translational entropy | 0.02053381 | Eh |
| Final entropy | 0.06954313 | Eh |
| Final Gibbs free energy | -1000.74518017 | Eh |
Report data
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