GENERAL INFO
| Title: | /Bare_ion/piperidine-N-prot/DFT_OptFreq Carfentanil_Nprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451618 |
| 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 | C21 | 1.435536 |
| O1 | C12 | 1.323850 |
| O2 | C12 | 1.197967 |
| O3 | C15 | 1.229658 |
| N4 | C9 | 1.488068 |
| N4 | H60 | 1.035500 |
| N4 | C10 | 1.492271 |
| N4 | C11 | 1.488472 |
| N5 | C13 | 1.442605 |
| N5 | C6 | 1.487760 |
| N5 | C15 | 1.361038 |
| C6 | C12 | 1.552487 |
| C6 | C8 | 1.555588 |
| C6 | C7 | 1.548492 |
| C7 | C9 | 1.515482 |
| C7 | H31 | 1.089454 |
| C7 | H30 | 1.088126 |
| C8 | H32 | 1.087232 |
| C8 | H33 | 1.090175 |
| C8 | C10 | 1.531722 |
| C9 | H35 | 1.086373 |
| C9 | H34 | 1.090967 |
| C10 | H36 | 1.085902 |
| C10 | H37 | 1.090026 |
| C11 | H38 | 1.090057 |
| C11 | H39 | 1.090540 |
| C11 | C14 | 1.526589 |
| C13 | C19 | 1.388536 |
| C13 | C18 | 1.386331 |
| C14 | C17 | 1.509763 |
| C14 | H41 | 1.091340 |
| C14 | H40 | 1.090372 |
| C15 | C16 | 1.507883 |
| C16 | C20 | 1.530603 |
| C16 | H43 | 1.086389 |
| C16 | H42 | 1.089043 |
| C17 | C25 | 1.390905 |
| C17 | C24 | 1.392478 |
| C18 | C22 | 1.387783 |
| C18 | H44 | 1.082827 |
| C19 | C23 | 1.383729 |
| C19 | H45 | 1.082444 |
| C20 | H48 | 1.088581 |
| C20 | H47 | 1.090416 |
| C20 | H46 | 1.089788 |
| C21 | H51 | 1.088725 |
| C21 | H50 | 1.087698 |
| C21 | H49 | 1.084740 |
| C22 | C26 | 1.385061 |
| C22 | H52 | 1.081795 |
| C23 | C26 | 1.389177 |
| C23 | H53 | 1.082029 |
| C24 | C27 | 1.384644 |
| C24 | H54 | 1.084609 |
| C25 | H55 | 1.084819 |
| C25 | C28 | 1.387682 |
| C26 | H56 | 1.082025 |
| C27 | H57 | 1.082062 |
| C27 | C29 | 1.387232 |
| C28 | C29 | 1.385415 |
| C28 | H58 | 1.082492 |
| C29 | H59 | 1.082284 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1268.31771229 | Eh |
| Nuclear Repulsion | 3083.91351705 | Eh |
| Electronic Energy | -4352.23122934 | Eh |
| One Electron Energy | -7831.99191108 | Eh |
| Two Electron Energy | 3479.76068174 | Eh |
| Potential Energy | -2531.16169106 | Eh |
| Kinetic Energy | 1262.84397877 | Eh |
| Virial Ratio | 2.00433445 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.09876 | 6.42492 | -0.67384 |
| y | -0.96533 | -0.50072 | -1.46606 |
| z | -1.15647 | 0.41627 | -0.74020 |
| μ [Debye] | 4.51216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1268.31771229 | Eh |
| Dispersion correction | -0.04118247 | Eh |
| Final Single Point Energy | -1268.3680492 | Eh |
| Nuclear Repulsion | 3083.91351705 | Eh |
| Zero point vibrational energy | 0.52442778 | Eh |
| Total enthalpy | -1267.81566454 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04331016 | Eh |
| Rotational entropy | 0.01694853 | Eh |
| Translational entropy | 0.02081867 | Eh |
| Final entropy | 0.08107736 | Eh |
| Final Gibbs free energy | -1267.8967419 | Eh |
Report data
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