GENERAL INFO
| Title: | /Bare_ion/Amide-N-prot/DFT_OptFreq betaOH_thiofentanyl_AmideNprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451588 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C20H27N2O2S |
| 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 | C15 | 1.719779 |
| S1 | C25 | 1.704176 |
| O2 | C12 | 1.432622 |
| O2 | H42 | 0.958654 |
| O3 | C14 | 1.182744 |
| N4 | C10 | 1.460196 |
| N4 | C11 | 1.452070 |
| N4 | C9 | 1.459311 |
| N5 | H52 | 1.045122 |
| N5 | C14 | 1.525212 |
| N5 | C6 | 1.522496 |
| N5 | C13 | 1.473622 |
| C6 | C8 | 1.522328 |
| C6 | H26 | 1.086859 |
| C6 | C7 | 1.528090 |
| C7 | H27 | 1.089134 |
| C7 | H28 | 1.090337 |
| C7 | C9 | 1.543162 |
| C8 | C10 | 1.541028 |
| C8 | H30 | 1.090230 |
| C8 | H29 | 1.088560 |
| C9 | H31 | 1.098633 |
| C9 | H32 | 1.089102 |
| C10 | H33 | 1.089993 |
| C10 | H34 | 1.098194 |
| C11 | H36 | 1.091450 |
| C11 | C12 | 1.523719 |
| C11 | H35 | 1.097257 |
| C12 | C15 | 1.494359 |
| C12 | H37 | 1.097018 |
| C13 | C17 | 1.383746 |
| C13 | C18 | 1.384814 |
| C14 | C16 | 1.492827 |
| C15 | C19 | 1.363393 |
| C16 | H38 | 1.088494 |
| C16 | H39 | 1.089546 |
| C16 | C20 | 1.533968 |
| C17 | C21 | 1.386680 |
| C17 | H40 | 1.084297 |
| C18 | C22 | 1.385283 |
| C18 | H41 | 1.082311 |
| C19 | H43 | 1.081745 |
| C19 | C24 | 1.419031 |
| C20 | H44 | 1.088001 |
| C20 | H45 | 1.090506 |
| C20 | H46 | 1.089035 |
| C21 | H47 | 1.081681 |
| C21 | C23 | 1.386413 |
| C22 | C23 | 1.387945 |
| C22 | H48 | 1.081569 |
| C23 | H49 | 1.081821 |
| C24 | H50 | 1.079877 |
| C24 | C25 | 1.359039 |
| C25 | H51 | 1.078238 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.37708851 | Eh |
| Nuclear Repulsion | 2542.79548309 | Eh |
| Electronic Energy | -3979.17257161 | Eh |
| One Electron Energy | -6993.00061985 | Eh |
| Two Electron Energy | 3013.82804824 | Eh |
| Potential Energy | -2866.31321433 | Eh |
| Kinetic Energy | 1429.93612582 | Eh |
| Virial Ratio | 2.00450437 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.27521 | 5.37467 | -0.90054 |
| y | -10.96068 | 10.67791 | -0.28277 |
| z | -0.17220 | 0.22577 | 0.05357 |
| μ [Debye] | 2.40305 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.37708851 | Eh |
| Dispersion correction | -0.03383668 | Eh |
| Final Single Point Energy | -1436.43451353 | Eh |
| Nuclear Repulsion | 2542.79548309 | Eh |
| Zero point vibrational energy | 0.45031883 | Eh |
| Total enthalpy | -1435.95957973 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03706303 | Eh |
| Rotational entropy | 0.01680898 | Eh |
| Translational entropy | 0.02068346 | Eh |
| Final entropy | 0.07455546 | Eh |
| Final Gibbs free energy | -1436.03413519 | Eh |
Report data
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