GENERAL INFO
| Title: | /Bare_ion/O-prot/DFT_OptFreq Crotonylfentanyl_Oprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451650 |
| 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 | H55 | 0.961549 |
| O1 | C12 | 1.314495 |
| N2 | C9 | 1.445569 |
| N2 | C8 | 1.437646 |
| N2 | C7 | 1.439321 |
| N3 | C12 | 1.301169 |
| N3 | C4 | 1.498401 |
| N3 | C11 | 1.448177 |
| C4 | C6 | 1.527039 |
| C4 | H27 | 1.089022 |
| C4 | C5 | 1.522526 |
| C5 | C7 | 1.526497 |
| C5 | H29 | 1.090190 |
| C5 | H28 | 1.092178 |
| C6 | H31 | 1.092424 |
| C6 | C8 | 1.526667 |
| C6 | H30 | 1.091669 |
| C7 | H32 | 1.104868 |
| C7 | H33 | 1.089126 |
| C8 | H34 | 1.089722 |
| C8 | H35 | 1.105164 |
| C9 | C10 | 1.537271 |
| C9 | H36 | 1.091221 |
| C9 | H37 | 1.100113 |
| C10 | C13 | 1.507637 |
| C10 | H38 | 1.092031 |
| C10 | H39 | 1.091703 |
| C11 | C14 | 1.384751 |
| C11 | C15 | 1.386009 |
| C12 | C16 | 1.457583 |
| C13 | C18 | 1.389955 |
| C13 | C17 | 1.391989 |
| C14 | H40 | 1.082069 |
| C14 | C19 | 1.386271 |
| C15 | H41 | 1.082228 |
| C15 | C20 | 1.385089 |
| C16 | C22 | 1.334070 |
| C16 | H42 | 1.080805 |
| C17 | C23 | 1.385613 |
| C17 | H43 | 1.084469 |
| C18 | C24 | 1.387849 |
| C18 | H44 | 1.084706 |
| C19 | C21 | 1.385778 |
| C19 | H45 | 1.081558 |
| C20 | C21 | 1.387760 |
| C20 | H46 | 1.081736 |
| C21 | H47 | 1.081938 |
| C22 | H48 | 1.089161 |
| C22 | C26 | 1.484386 |
| C23 | C25 | 1.388241 |
| C23 | H49 | 1.082886 |
| C24 | C25 | 1.385711 |
| C24 | H50 | 1.083245 |
| C25 | H51 | 1.082751 |
| C26 | H52 | 1.091778 |
| C26 | H53 | 1.091878 |
| C26 | H54 | 1.087682 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1078.49103763 | Eh |
| Nuclear Repulsion | 2403.70610581 | Eh |
| Electronic Energy | -3482.19714344 | Eh |
| One Electron Energy | -6217.06400325 | Eh |
| Two Electron Energy | 2734.86685981 | Eh |
| Potential Energy | -2151.76631454 | Eh |
| Kinetic Energy | 1073.27527691 | Eh |
| Virial Ratio | 2.00485967 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.95397 | 3.67313 | 4.62710 |
| y | -5.49090 | 4.50372 | -0.98718 |
| z | -0.78293 | 0.80412 | 0.02119 |
| μ [Debye] | 12.02596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1078.49103763 | Eh |
| Dispersion correction | -0.03254712 | Eh |
| Final Single Point Energy | -1078.52382558 | Eh |
| Nuclear Repulsion | 2403.70610581 | Eh |
| Zero point vibrational energy | 0.48330072 | Eh |
| Total enthalpy | -1078.01549645 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03865066 | Eh |
| Rotational entropy | 0.01677677 | Eh |
| Translational entropy | 0.02064346 | Eh |
| Final entropy | 0.07607089 | Eh |
| Final Gibbs free energy | -1078.09156734 | Eh |
Report data
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