GENERAL INFO
| Title: | /Bare_ion/Amide-N-prot/DFT_OptFreq Alfentanil_AmideNprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451587 |
| 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 | C15 | 1.395615 |
| O1 | C23 | 1.412092 |
| O2 | C18 | 1.183338 |
| O3 | C27 | 1.228859 |
| N4 | C16 | 1.453671 |
| N4 | C13 | 1.459947 |
| N4 | C14 | 1.460717 |
| N5 | C18 | 1.519731 |
| N5 | C17 | 1.490278 |
| N5 | C10 | 1.564803 |
| N5 | H63 | 1.039761 |
| N6 | C27 | 1.361071 |
| N6 | C19 | 1.449063 |
| N6 | N7 | 1.350767 |
| N7 | N9 | 1.257208 |
| N8 | C27 | 1.361825 |
| N8 | C29 | 1.453379 |
| N8 | N9 | 1.347872 |
| C10 | C15 | 1.533298 |
| C10 | C11 | 1.529335 |
| C10 | C12 | 1.533028 |
| C11 | C13 | 1.528411 |
| C11 | H32 | 1.085414 |
| C11 | H31 | 1.088868 |
| C12 | H34 | 1.088760 |
| C12 | C14 | 1.534376 |
| C12 | H33 | 1.089341 |
| C13 | H36 | 1.099821 |
| C13 | H35 | 1.092455 |
| C14 | H37 | 1.100503 |
| C14 | H38 | 1.087609 |
| C15 | H39 | 1.096847 |
| C15 | H40 | 1.097669 |
| C16 | H42 | 1.100932 |
| C16 | C19 | 1.519283 |
| C16 | H41 | 1.092348 |
| C17 | C22 | 1.385288 |
| C17 | C21 | 1.387837 |
| C18 | C20 | 1.499795 |
| C19 | H43 | 1.089362 |
| C19 | H44 | 1.088197 |
| C20 | H45 | 1.088525 |
| C20 | H46 | 1.089918 |
| C20 | C24 | 1.531624 |
| C21 | C25 | 1.385149 |
| C21 | H47 | 1.080916 |
| C22 | C26 | 1.386239 |
| C22 | H48 | 1.078959 |
| C23 | H49 | 1.086607 |
| C23 | H50 | 1.094626 |
| C23 | H51 | 1.094962 |
| C24 | H53 | 1.090136 |
| C24 | H54 | 1.088890 |
| C24 | H52 | 1.088356 |
| C25 | H55 | 1.081588 |
| C25 | C28 | 1.386146 |
| C26 | H56 | 1.081747 |
| C26 | C28 | 1.385598 |
| C28 | H57 | 1.081842 |
| C29 | H59 | 1.089788 |
| C29 | H58 | 1.090018 |
| C29 | C30 | 1.518090 |
| C30 | H62 | 1.089782 |
| C30 | H61 | 1.089158 |
| C30 | H60 | 1.089013 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1374.07173786 | Eh |
| Nuclear Repulsion | 3408.37035110 | Eh |
| Electronic Energy | -4782.44208896 | Eh |
| One Electron Energy | -8622.14562419 | Eh |
| Two Electron Energy | 3839.70353523 | Eh |
| Potential Energy | -2741.43741930 | Eh |
| Kinetic Energy | 1367.36568144 | Eh |
| Virial Ratio | 2.00490436 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.65180 | -7.93755 | 0.71424 |
| y | -1.75975 | 2.63375 | 0.87400 |
| z | -0.92201 | 0.59884 | -0.32317 |
| μ [Debye] | 2.98427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1374.07173786 | Eh |
| Dispersion correction | -0.04524468 | Eh |
| Final Single Point Energy | -1374.20016136 | Eh |
| Nuclear Repulsion | 3408.3703511 | Eh |
| Zero point vibrational energy | 0.5501955 | Eh |
| Total enthalpy | -1373.61986371 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04710062 | Eh |
| Rotational entropy | 0.01703278 | Eh |
| Translational entropy | 0.02089537 | Eh |
| Final entropy | 0.08502877 | Eh |
| Final Gibbs free energy | -1373.70489248 | Eh |
Report data
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