GENERAL INFO
| Title: | /Bare_ion/Amide-N-prot/DFT_OptFreq Crotonylfentanyl_AmideNprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451591 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C23H29N2O |
| 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 | 1.188111 |
| N2 | C8 | 1.463071 |
| N2 | C7 | 1.465306 |
| N2 | C9 | 1.462059 |
| N3 | H55 | 1.039080 |
| N3 | C11 | 1.473887 |
| N3 | C12 | 1.530847 |
| N3 | C4 | 1.518675 |
| C4 | C6 | 1.527208 |
| C4 | C5 | 1.521334 |
| C4 | H27 | 1.086400 |
| C5 | H29 | 1.088707 |
| C5 | H28 | 1.090401 |
| C5 | C7 | 1.540110 |
| C6 | H31 | 1.089423 |
| C6 | H30 | 1.089234 |
| C6 | C8 | 1.534816 |
| C7 | H32 | 1.099029 |
| C7 | H33 | 1.090422 |
| C8 | H35 | 1.099620 |
| C8 | H34 | 1.089045 |
| C9 | C10 | 1.522179 |
| C9 | H36 | 1.091481 |
| C9 | H37 | 1.100283 |
| C10 | C13 | 1.509582 |
| C10 | H39 | 1.091333 |
| C10 | H38 | 1.093471 |
| C11 | C15 | 1.385351 |
| C11 | C14 | 1.380962 |
| C12 | C16 | 1.453302 |
| C13 | C17 | 1.392898 |
| C13 | C18 | 1.392858 |
| C14 | C19 | 1.386217 |
| C14 | H40 | 1.083262 |
| C15 | H41 | 1.082142 |
| C15 | C20 | 1.384783 |
| C16 | C22 | 1.336288 |
| C16 | H42 | 1.083677 |
| C17 | C23 | 1.387084 |
| C17 | H43 | 1.084118 |
| C18 | C24 | 1.388078 |
| C18 | H44 | 1.083561 |
| C19 | H45 | 1.081697 |
| C19 | C21 | 1.385680 |
| C20 | C21 | 1.388497 |
| C20 | H46 | 1.081590 |
| C21 | H47 | 1.081840 |
| C22 | C26 | 1.481421 |
| C22 | H48 | 1.086647 |
| C23 | C25 | 1.386722 |
| C23 | H49 | 1.082658 |
| C24 | C25 | 1.387044 |
| C24 | H50 | 1.083299 |
| C25 | H51 | 1.082017 |
| C26 | H54 | 1.092104 |
| C26 | H53 | 1.087973 |
| C26 | H52 | 1.092083 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1078.46769030 | Eh |
| Nuclear Repulsion | 2500.75282785 | Eh |
| Electronic Energy | -3579.22051815 | Eh |
| One Electron Energy | -6409.73499582 | Eh |
| Two Electron Energy | 2830.51447767 | Eh |
| Potential Energy | -2150.88655952 | Eh |
| Kinetic Energy | 1072.41886922 | Eh |
| Virial Ratio | 2.00564035 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.68307 | -4.02179 | -0.33873 |
| y | -8.75674 | 8.86774 | 0.11099 |
| z | 2.25260 | -1.73144 | 0.52117 |
| μ [Debye] | 1.60490 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1078.4676903 | Eh |
| Dispersion correction | -0.0360296 | Eh |
| Final Single Point Energy | -1078.52307643 | Eh |
| Nuclear Repulsion | 2500.75282785 | Eh |
| Zero point vibrational energy | 0.48445456 | Eh |
| Total enthalpy | -1078.01400594 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03696395 | Eh |
| Rotational entropy | 0.01661685 | Eh |
| Translational entropy | 0.02064346 | Eh |
| Final entropy | 0.07422426 | Eh |
| Final Gibbs free energy | -1078.0882302 | Eh |
Report data
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