GENERAL INFO
| Title: | /Bare_ion/Amide-N-prot/DFT_OptFreq Fentanyl_AmideNprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451593 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C22H29N2O |
| Calculation type: | Single point Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N14 | 1.466143 |
| C1 | H8 | 1.098203 |
| C1 | C2 | 1.539348 |
| C1 | H9 | 1.090926 |
| C2 | H7 | 1.090258 |
| C2 | H6 | 1.088611 |
| C2 | C3 | 1.520421 |
| C3 | H13 | 1.086829 |
| C3 | N15 | 1.520054 |
| C3 | C4 | 1.527691 |
| C4 | C5 | 1.539768 |
| C4 | H10 | 1.090448 |
| C4 | H11 | 1.089224 |
| C5 | N14 | 1.463138 |
| C5 | H12 | 1.087201 |
| C5 | H36 | 1.099185 |
| N14 | C37 | 1.460848 |
| N15 | H54 | 1.043236 |
| N15 | C16 | 1.470985 |
| N15 | C27 | 1.532853 |
| C16 | C17 | 1.384392 |
| C16 | C18 | 1.383220 |
| C17 | H20 | 1.082179 |
| C17 | C19 | 1.385679 |
| C18 | C21 | 1.386020 |
| C18 | H22 | 1.083677 |
| C19 | H24 | 1.081573 |
| C19 | C23 | 1.387722 |
| C21 | C23 | 1.386504 |
| C21 | H25 | 1.081661 |
| C23 | H26 | 1.081754 |
| C27 | O35 | 1.181680 |
| C27 | C28 | 1.485212 |
| C28 | H30 | 1.094062 |
| C28 | C31 | 1.516902 |
| C28 | H29 | 1.097332 |
| C31 | H34 | 1.088704 |
| C31 | H33 | 1.088769 |
| C31 | H32 | 1.088216 |
| C37 | C39 | 1.523466 |
| C37 | H38 | 1.091845 |
| C37 | H53 | 1.099555 |
| C39 | H46 | 1.093347 |
| C39 | H47 | 1.090960 |
| C39 | C40 | 1.509839 |
| C40 | C45 | 1.393743 |
| C40 | C41 | 1.391998 |
| C41 | C42 | 1.388807 |
| C41 | H48 | 1.084197 |
| C42 | H49 | 1.082681 |
| C42 | C43 | 1.386030 |
| C43 | H50 | 1.082321 |
| C43 | C44 | 1.388011 |
| C44 | H51 | 1.083039 |
| C44 | C45 | 1.386878 |
| C45 | H52 | 1.084420 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1040.39836864 | Eh |
| Nuclear Repulsion | 2375.44782138 | Eh |
| Electronic Energy | -3415.84619001 | Eh |
| One Electron Energy | -6108.04293917 | Eh |
| Two Electron Energy | 2692.19674916 | Eh |
| Potential Energy | -2075.92178669 | Eh |
| Kinetic Energy | 1035.52341806 | Eh |
| Virial Ratio | 2.00470772 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.68798 | 7.29787 | 0.60989 |
| y | 5.45881 | -4.71934 | 0.73947 |
| z | 0.71568 | -1.12829 | -0.41261 |
| μ [Debye] | 2.65254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1040.39836864 | Eh |
| Dispersion correction | -0.03620489 | Eh |
| Final Single Point Energy | -1040.43457353 | Eh |
| Nuclear Repulsion | 2375.44782138 | Eh |
| Zero point vibrational energy | 0.47917186 | Eh |
| Total enthalpy | -1039.93168892 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03510382 | Eh |
| Rotational entropy | 0.01649653 | Eh |
| Translational entropy | 0.02059393 | Eh |
| Final entropy | 0.07219428 | Eh |
| Final Gibbs free energy | -1040.0038832 | Eh |
Report data
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