GENERAL INFO
| Title: | /Bare_ion/piperidine-N-prot/DFT_OptFreq Sufentanil_NProt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451624 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C22H31N2O2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C27 | 1.704202 |
| S1 | C19 | 1.715934 |
| O2 | C11 | 1.401110 |
| O2 | C20 | 1.412527 |
| O3 | C14 | 1.229117 |
| N4 | H58 | 1.037178 |
| N4 | C10 | 1.491954 |
| N4 | C12 | 1.486057 |
| N4 | C9 | 1.488583 |
| N5 | C14 | 1.360276 |
| N5 | C6 | 1.488204 |
| N5 | C13 | 1.439138 |
| C6 | C11 | 1.539740 |
| C6 | C8 | 1.553317 |
| C6 | C7 | 1.553819 |
| C7 | C9 | 1.514447 |
| C7 | H29 | 1.089031 |
| C7 | H28 | 1.088301 |
| C8 | H30 | 1.088803 |
| C8 | H31 | 1.087832 |
| C8 | C10 | 1.533773 |
| C9 | H32 | 1.090488 |
| C9 | H33 | 1.087245 |
| C10 | H34 | 1.086832 |
| C10 | H35 | 1.090059 |
| C11 | H36 | 1.095334 |
| C11 | H37 | 1.097032 |
| C12 | H38 | 1.089865 |
| C12 | H39 | 1.090666 |
| C12 | C15 | 1.527369 |
| C13 | C18 | 1.387342 |
| C13 | C17 | 1.388079 |
| C14 | C16 | 1.512757 |
| C15 | H40 | 1.091062 |
| C15 | H41 | 1.090505 |
| C15 | C19 | 1.501218 |
| C16 | H42 | 1.092410 |
| C16 | H43 | 1.091839 |
| C16 | C21 | 1.518270 |
| C17 | C22 | 1.385652 |
| C17 | H44 | 1.083529 |
| C18 | H45 | 1.083357 |
| C18 | C23 | 1.386377 |
| C19 | C24 | 1.363376 |
| C20 | H48 | 1.086905 |
| C20 | H46 | 1.094551 |
| C20 | H47 | 1.094499 |
| C21 | H49 | 1.088736 |
| C21 | H50 | 1.089036 |
| C21 | H51 | 1.089031 |
| C22 | H52 | 1.081995 |
| C22 | C25 | 1.387313 |
| C23 | H53 | 1.081985 |
| C23 | C25 | 1.386778 |
| C24 | H54 | 1.081946 |
| C24 | C26 | 1.419375 |
| C25 | H55 | 1.081974 |
| C26 | C27 | 1.358806 |
| C26 | H56 | 1.080094 |
| C27 | H57 | 1.078017 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1515.04426543 | Eh |
| Nuclear Repulsion | 2936.24092910 | Eh |
| Electronic Energy | -4451.28519452 | Eh |
| One Electron Energy | -7882.85050271 | Eh |
| Two Electron Energy | 3431.56530818 | Eh |
| Potential Energy | -3024.44247315 | Eh |
| Kinetic Energy | 1509.39820772 | Eh |
| Virial Ratio | 2.00374060 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.98995 | -6.89662 | 0.09333 |
| y | -7.36586 | 5.87882 | -1.48704 |
| z | -7.21724 | 6.54928 | -0.66796 |
| μ [Debye] | 4.15035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1515.04426543 | Eh |
| Dispersion correction | -0.0379323 | Eh |
| Final Single Point Energy | -1515.0899582 | Eh |
| Nuclear Repulsion | 2936.2409291 | Eh |
| Zero point vibrational energy | 0.50885607 | Eh |
| Total enthalpy | -1514.55386915 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04218046 | Eh |
| Rotational entropy | 0.01694614 | Eh |
| Translational entropy | 0.02078987 | Eh |
| Final entropy | 0.07991647 | Eh |
| Final Gibbs free energy | -1514.63378561 | Eh |
Report data
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