GENERAL INFO
| Title: | /Bare_ion/piperidine-N-prot/DFT_OptFreq Alfentanil_Nprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451616 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H33N6O3 |
| 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 | C23 | 1.412552 |
| O1 | C15 | 1.400480 |
| O2 | C18 | 1.233594 |
| O3 | C27 | 1.217640 |
| N4 | H63 | 1.042408 |
| N4 | C16 | 1.482714 |
| N4 | C13 | 1.488431 |
| N4 | C14 | 1.490194 |
| N5 | C10 | 1.491528 |
| N5 | C17 | 1.439960 |
| N5 | C18 | 1.355192 |
| N6 | C19 | 1.438647 |
| N6 | C27 | 1.372713 |
| N6 | N7 | 1.354574 |
| N7 | N9 | 1.256651 |
| N8 | C29 | 1.451767 |
| N8 | N9 | 1.346706 |
| N8 | C27 | 1.364266 |
| C10 | C15 | 1.539063 |
| C10 | C11 | 1.557038 |
| C10 | C12 | 1.553378 |
| C11 | H32 | 1.087944 |
| C11 | C13 | 1.536501 |
| C11 | H31 | 1.087064 |
| C12 | H33 | 1.088568 |
| C12 | H34 | 1.088206 |
| C12 | C14 | 1.513777 |
| C13 | H36 | 1.090106 |
| C13 | H35 | 1.087463 |
| C14 | H37 | 1.090811 |
| C14 | H38 | 1.086568 |
| C15 | H39 | 1.095082 |
| C15 | H40 | 1.097573 |
| C16 | H42 | 1.090469 |
| C16 | H41 | 1.089839 |
| C16 | C19 | 1.521918 |
| C17 | C22 | 1.387785 |
| C17 | C21 | 1.387143 |
| C18 | C20 | 1.512371 |
| C19 | H44 | 1.088659 |
| C19 | H43 | 1.089463 |
| C20 | H45 | 1.094384 |
| C20 | C24 | 1.519633 |
| C20 | H46 | 1.089348 |
| C21 | H47 | 1.083189 |
| C21 | C25 | 1.386108 |
| C22 | C26 | 1.386013 |
| C22 | H48 | 1.083509 |
| C23 | H51 | 1.094512 |
| C23 | H49 | 1.086907 |
| C23 | H50 | 1.094575 |
| C24 | H54 | 1.089432 |
| C24 | H52 | 1.088891 |
| C24 | H53 | 1.087942 |
| C25 | H55 | 1.081969 |
| C25 | C28 | 1.387114 |
| C26 | H56 | 1.081991 |
| C26 | C28 | 1.387126 |
| C28 | H57 | 1.081965 |
| C29 | H59 | 1.088559 |
| C29 | H58 | 1.090210 |
| C29 | C30 | 1.518340 |
| C30 | H62 | 1.089766 |
| C30 | H61 | 1.089305 |
| C30 | H60 | 1.089562 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1374.19526305 | Eh |
| Nuclear Repulsion | 3323.34894135 | Eh |
| Electronic Energy | -4697.54420440 | Eh |
| One Electron Energy | -8453.41572528 | Eh |
| Two Electron Energy | 3755.87152088 | Eh |
| Potential Energy | -2742.26701372 | Eh |
| Kinetic Energy | 1368.07175067 | Eh |
| Virial Ratio | 2.00447602 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.28931 | 8.98943 | -1.29988 |
| y | 0.17691 | -1.47427 | -1.29736 |
| z | 0.29169 | -0.46697 | -0.17528 |
| μ [Debye] | 4.68928 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1374.19526305 | Eh |
| Dispersion correction | -0.0419855 | Eh |
| Final Single Point Energy | -1374.23725126 | Eh |
| Nuclear Repulsion | 3323.34894135 | Eh |
| Zero point vibrational energy | 0.55100253 | Eh |
| Total enthalpy | -1373.65582958 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04827504 | Eh |
| Rotational entropy | 0.01713277 | Eh |
| Translational entropy | 0.02089537 | Eh |
| Final entropy | 0.08630319 | Eh |
| Final Gibbs free energy | -1373.74213277 | Eh |
Report data
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