GENERAL INFO
| Title: | /Bare_ion/Amide-N-prot/DFT_OptFreq cis_Isofentanyl_AmideNprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451590 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C22H29N2O |
| 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 | 1.182245 |
| N2 | C7 | 1.462726 |
| N2 | C8 | 1.463908 |
| N2 | C10 | 1.466015 |
| N3 | C4 | 1.520618 |
| N3 | C11 | 1.466795 |
| N3 | C12 | 1.531752 |
| N3 | H54 | 1.055482 |
| C4 | C5 | 1.538564 |
| C4 | H26 | 1.088554 |
| C4 | C6 | 1.531440 |
| C5 | H27 | 1.093658 |
| C5 | C9 | 1.524658 |
| C5 | C7 | 1.540503 |
| C6 | H29 | 1.091353 |
| C6 | C8 | 1.542931 |
| C6 | H28 | 1.089118 |
| C7 | H31 | 1.093326 |
| C7 | H30 | 1.098447 |
| C8 | H33 | 1.087590 |
| C8 | H32 | 1.098495 |
| C9 | H34 | 1.090543 |
| C9 | H36 | 1.088424 |
| C9 | H35 | 1.090355 |
| C10 | C13 | 1.505540 |
| C10 | H37 | 1.092696 |
| C10 | H38 | 1.098566 |
| C11 | C15 | 1.383463 |
| C11 | C16 | 1.384530 |
| C12 | C14 | 1.496040 |
| C13 | C18 | 1.388949 |
| C13 | C17 | 1.391130 |
| C14 | H39 | 1.093946 |
| C14 | H40 | 1.091768 |
| C14 | C19 | 1.521000 |
| C15 | C20 | 1.386199 |
| C15 | H41 | 1.083553 |
| C16 | H42 | 1.082055 |
| C16 | C21 | 1.384833 |
| C17 | C22 | 1.384113 |
| C17 | H43 | 1.083896 |
| C18 | H44 | 1.084126 |
| C18 | C23 | 1.387949 |
| C19 | H46 | 1.088026 |
| C19 | H47 | 1.087879 |
| C19 | H45 | 1.089199 |
| C20 | C24 | 1.386177 |
| C20 | H48 | 1.081529 |
| C21 | C24 | 1.387898 |
| C21 | H49 | 1.081592 |
| C22 | C25 | 1.388337 |
| C22 | H50 | 1.082264 |
| C23 | H51 | 1.082228 |
| C23 | C25 | 1.385337 |
| C24 | H52 | 1.081692 |
| C25 | H53 | 1.082187 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1040.36545391 | Eh |
| Nuclear Repulsion | 2354.98444165 | Eh |
| Electronic Energy | -3395.34989556 | Eh |
| One Electron Energy | -6068.03153412 | Eh |
| Two Electron Energy | 2672.68163855 | Eh |
| Potential Energy | -2074.86213669 | Eh |
| Kinetic Energy | 1034.49668278 | Eh |
| Virial Ratio | 2.00567307 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.55775 | 3.34101 | -2.21674 |
| y | -5.55410 | 5.16397 | -0.39013 |
| z | 10.12782 | -8.91964 | 1.20818 |
| μ [Debye] | 6.49321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1040.36545391 | Eh |
| Dispersion correction | -0.03368551 | Eh |
| Final Single Point Energy | -1040.42042756 | Eh |
| Nuclear Repulsion | 2354.98444165 | Eh |
| Zero point vibrational energy | 0.47787503 | Eh |
| Total enthalpy | -1039.91842348 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03606976 | Eh |
| Rotational entropy | 0.0166312 | Eh |
| Translational entropy | 0.02059393 | Eh |
| Final entropy | 0.0732949 | Eh |
| Final Gibbs free energy | -1039.99171837 | Eh |
Report data
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