GENERAL INFO
| Title: | /Bare_ion/piperidine-N-prot/DFT_OptFreq Crotonylfentanyl_NProt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451620 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C23H29N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.238660 |
| N2 | H55 | 1.057580 |
| N2 | C9 | 1.488347 |
| N2 | C7 | 1.488627 |
| N2 | C8 | 1.496749 |
| N3 | C12 | 1.359875 |
| N3 | C11 | 1.437676 |
| N3 | C4 | 1.476796 |
| C4 | C6 | 1.529482 |
| C4 | H27 | 1.087968 |
| C4 | C5 | 1.542470 |
| C5 | H28 | 1.089528 |
| C5 | H29 | 1.086217 |
| C5 | C7 | 1.529070 |
| C6 | H31 | 1.091548 |
| C6 | H30 | 1.089777 |
| C6 | C8 | 1.525043 |
| C7 | H33 | 1.088157 |
| C7 | H32 | 1.090741 |
| C8 | H35 | 1.089570 |
| C8 | H34 | 1.088573 |
| C9 | H37 | 1.089727 |
| C9 | H36 | 1.091721 |
| C9 | C10 | 1.523483 |
| C10 | H39 | 1.092098 |
| C10 | H38 | 1.090713 |
| C10 | C13 | 1.510203 |
| C11 | C14 | 1.387937 |
| C11 | C15 | 1.386986 |
| C12 | C16 | 1.474901 |
| C13 | C17 | 1.391779 |
| C13 | C18 | 1.389967 |
| C14 | H40 | 1.083289 |
| C14 | C19 | 1.385265 |
| C15 | H41 | 1.083459 |
| C15 | C20 | 1.386814 |
| C16 | H42 | 1.080796 |
| C16 | C22 | 1.330499 |
| C17 | C23 | 1.384684 |
| C17 | H43 | 1.084559 |
| C18 | C24 | 1.387288 |
| C18 | H44 | 1.084821 |
| C19 | C21 | 1.387948 |
| C19 | H45 | 1.081975 |
| C20 | C21 | 1.386249 |
| C20 | H46 | 1.081982 |
| C21 | H47 | 1.081927 |
| C22 | C26 | 1.486147 |
| C22 | H48 | 1.085656 |
| C23 | H49 | 1.082271 |
| C23 | C25 | 1.387559 |
| C24 | H50 | 1.082369 |
| C24 | C25 | 1.385159 |
| C25 | H51 | 1.082517 |
| C26 | H52 | 1.092252 |
| C26 | H53 | 1.088599 |
| C26 | H54 | 1.091958 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1078.52332853 | Eh |
| Nuclear Repulsion | 2446.76419984 | Eh |
| Electronic Energy | -3525.28752837 | Eh |
| One Electron Energy | -6302.71616183 | Eh |
| Two Electron Energy | 2777.42863346 | Eh |
| Potential Energy | -2151.83175268 | Eh |
| Kinetic Energy | 1073.30842415 | Eh |
| Virial Ratio | 2.00485872 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.03828 | 4.75463 | -0.28365 |
| y | -3.28997 | 1.49870 | -1.79127 |
| z | 2.67179 | -1.80875 | 0.86303 |
| μ [Debye] | 5.10512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1078.52332853 | Eh |
| Dispersion correction | -0.03371655 | Eh |
| Final Single Point Energy | -1078.55751104 | Eh |
| Nuclear Repulsion | 2446.76419984 | Eh |
| Zero point vibrational energy | 0.48591919 | Eh |
| Total enthalpy | -1078.04718251 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03675444 | Eh |
| Rotational entropy | 0.01672803 | Eh |
| Translational entropy | 0.02064346 | Eh |
| Final entropy | 0.07412594 | Eh |
| Final Gibbs free energy | -1078.12130844 | Eh |
Report data
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