GENERAL INFO
| Title: | /Bare_ion/O-prot/DFT_OptFreq Cyclopropylfentanyl_Oprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451651 |
| 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 | C10 | 1.313806 |
| O1 | H55 | 0.961446 |
| N2 | C14 | 1.448256 |
| N2 | C10 | 1.299701 |
| N2 | C7 | 1.500768 |
| N3 | C13 | 1.445863 |
| N3 | C11 | 1.439755 |
| N3 | C12 | 1.437857 |
| C4 | H27 | 1.077313 |
| C4 | C6 | 1.519460 |
| C4 | C5 | 1.513686 |
| C4 | C10 | 1.463121 |
| C5 | H28 | 1.079906 |
| C5 | C6 | 1.479686 |
| C5 | H29 | 1.083592 |
| C6 | H30 | 1.079735 |
| C6 | H31 | 1.082267 |
| C7 | H32 | 1.088962 |
| C7 | C8 | 1.522433 |
| C7 | C9 | 1.526426 |
| C8 | H33 | 1.092120 |
| C8 | C11 | 1.526375 |
| C8 | H34 | 1.090294 |
| C9 | H36 | 1.092405 |
| C9 | C12 | 1.526611 |
| C9 | H35 | 1.091409 |
| C11 | H37 | 1.089107 |
| C11 | H38 | 1.104915 |
| C12 | H40 | 1.089710 |
| C12 | H39 | 1.105206 |
| C13 | H42 | 1.100164 |
| C13 | C15 | 1.536785 |
| C13 | H41 | 1.091245 |
| C14 | C17 | 1.384644 |
| C14 | C16 | 1.385841 |
| C15 | C18 | 1.507607 |
| C15 | H43 | 1.092030 |
| C15 | H44 | 1.091720 |
| C16 | H45 | 1.082410 |
| C16 | C19 | 1.385103 |
| C17 | H46 | 1.081829 |
| C17 | C20 | 1.386472 |
| C18 | C22 | 1.391930 |
| C18 | C23 | 1.390056 |
| C19 | H47 | 1.081737 |
| C19 | C21 | 1.387837 |
| C20 | H48 | 1.081505 |
| C20 | C21 | 1.385881 |
| C21 | H49 | 1.081925 |
| C22 | H50 | 1.084477 |
| C22 | C24 | 1.385702 |
| C23 | H51 | 1.084709 |
| C23 | C25 | 1.387732 |
| C24 | H52 | 1.082879 |
| C24 | C26 | 1.388189 |
| C25 | H53 | 1.083245 |
| C25 | C26 | 1.385832 |
| C26 | H54 | 1.082793 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1078.48108651 | Eh |
| Nuclear Repulsion | 2411.21857486 | Eh |
| Electronic Energy | -3489.69966137 | Eh |
| One Electron Energy | -6231.64408853 | Eh |
| Two Electron Energy | 2741.94442716 | Eh |
| Potential Energy | -2151.72691940 | Eh |
| Kinetic Energy | 1073.24583289 | Eh |
| Virial Ratio | 2.00487796 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.92634 | 6.01955 | 4.09320 |
| y | -2.25223 | 2.90127 | 0.64904 |
| z | 6.33864 | -4.49676 | 1.84187 |
| μ [Debye] | 11.52757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1078.48108651 | Eh |
| Dispersion correction | -0.03270582 | Eh |
| Final Single Point Energy | -1078.51339196 | Eh |
| Nuclear Repulsion | 2411.21857486 | Eh |
| Zero point vibrational energy | 0.48484578 | Eh |
| Total enthalpy | -1078.0042598 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03726094 | Eh |
| Rotational entropy | 0.01674566 | Eh |
| Translational entropy | 0.02064346 | Eh |
| Final entropy | 0.07465005 | Eh |
| Final Gibbs free energy | -1078.07890986 | Eh |
Report data
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