GENERAL INFO
| Title: | /Bare_ion/Amide-N-prot/DFT_OptFreq Carfentanil_AmideNprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451589 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C24H31N2O3 |
| 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 | 1.330270 |
| O1 | C21 | 1.439069 |
| O2 | C12 | 1.195226 |
| O3 | C15 | 1.184707 |
| N4 | C11 | 1.466249 |
| N4 | C9 | 1.465556 |
| N4 | C10 | 1.464131 |
| N5 | C15 | 1.538239 |
| N5 | C6 | 1.541761 |
| N5 | C13 | 1.472210 |
| N5 | H60 | 1.068803 |
| C6 | C7 | 1.527128 |
| C6 | C12 | 1.526654 |
| C6 | C8 | 1.535853 |
| C7 | H31 | 1.087142 |
| C7 | H30 | 1.087614 |
| C7 | C9 | 1.544556 |
| C8 | H32 | 1.085859 |
| C8 | C10 | 1.537981 |
| C8 | H33 | 1.090344 |
| C9 | H34 | 1.097625 |
| C9 | H35 | 1.088814 |
| C10 | H37 | 1.097622 |
| C10 | H36 | 1.088463 |
| C11 | C14 | 1.519352 |
| C11 | H39 | 1.098186 |
| C11 | H38 | 1.090331 |
| C13 | C19 | 1.387240 |
| C13 | C18 | 1.382771 |
| C14 | H40 | 1.092229 |
| C14 | H41 | 1.093426 |
| C14 | C17 | 1.511607 |
| C15 | C16 | 1.497187 |
| C16 | H43 | 1.085375 |
| C16 | H42 | 1.090434 |
| C16 | C20 | 1.532174 |
| C17 | C24 | 1.391653 |
| C17 | C25 | 1.394004 |
| C18 | C22 | 1.386474 |
| C18 | H44 | 1.082165 |
| C19 | C23 | 1.384749 |
| C19 | H45 | 1.079946 |
| C20 | H47 | 1.089492 |
| C20 | H46 | 1.088604 |
| C20 | H48 | 1.088069 |
| C21 | H51 | 1.088222 |
| C21 | H49 | 1.084795 |
| C21 | H50 | 1.087324 |
| C22 | H52 | 1.081713 |
| C22 | C26 | 1.384206 |
| C23 | C26 | 1.388022 |
| C23 | H53 | 1.081643 |
| C24 | H54 | 1.082332 |
| C24 | C27 | 1.388973 |
| C25 | H55 | 1.084202 |
| C25 | C28 | 1.385660 |
| C26 | H56 | 1.081778 |
| C27 | C29 | 1.385751 |
| C27 | H57 | 1.082624 |
| C28 | C29 | 1.388429 |
| C28 | H58 | 1.082705 |
| C29 | H59 | 1.082197 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1268.25888134 | Eh |
| Nuclear Repulsion | 3149.96464151 | Eh |
| Electronic Energy | -4418.22352285 | Eh |
| One Electron Energy | -7962.90309167 | Eh |
| Two Electron Energy | 3544.67956882 | Eh |
| Potential Energy | -2529.76503615 | Eh |
| Kinetic Energy | 1261.50615481 | Eh |
| Virial Ratio | 2.00535291 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.18308 | -3.99125 | -0.80817 |
| y | -1.40591 | 1.80737 | 0.40145 |
| z | 1.46593 | -1.52097 | -0.05505 |
| μ [Debye] | 2.29796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1268.25888134 | Eh |
| Dispersion correction | -0.04509219 | Eh |
| Final Single Point Energy | -1268.32918848 | Eh |
| Nuclear Repulsion | 3149.96464151 | Eh |
| Zero point vibrational energy | 0.52199425 | Eh |
| Total enthalpy | -1267.77902826 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04338334 | Eh |
| Rotational entropy | 0.01679549 | Eh |
| Translational entropy | 0.02081867 | Eh |
| Final entropy | 0.08099751 | Eh |
| Final Gibbs free energy | -1267.86002576 | Eh |
Report data
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