GENERAL INFO
| Title: | /Bare_ion/O-prot/DFT_OptFreq Carfentanil_Oprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451648 |
| 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 | 1.443823 |
| O1 | C12 | 1.302356 |
| O2 | C12 | 1.218223 |
| O3 | H60 | 1.006687 |
| O3 | C15 | 1.285841 |
| N4 | C11 | 1.460136 |
| N4 | C10 | 1.445041 |
| N4 | C9 | 1.446374 |
| N5 | C6 | 1.523229 |
| N5 | C13 | 1.450500 |
| N5 | C15 | 1.321475 |
| C6 | C12 | 1.542896 |
| C6 | C7 | 1.538227 |
| C6 | C8 | 1.532487 |
| C7 | C9 | 1.520612 |
| C7 | H30 | 1.087037 |
| C7 | H31 | 1.091558 |
| C8 | C10 | 1.527443 |
| C8 | H32 | 1.088219 |
| C8 | H33 | 1.087992 |
| C9 | H35 | 1.087920 |
| C9 | H34 | 1.106753 |
| C10 | H36 | 1.089894 |
| C10 | H37 | 1.102225 |
| C11 | H39 | 1.098196 |
| C11 | H38 | 1.091483 |
| C11 | C14 | 1.532549 |
| C13 | C19 | 1.386068 |
| C13 | C18 | 1.383739 |
| C14 | H40 | 1.092374 |
| C14 | H41 | 1.091257 |
| C14 | C17 | 1.505248 |
| C15 | C16 | 1.493825 |
| C16 | H43 | 1.084936 |
| C16 | H42 | 1.090639 |
| C16 | C20 | 1.533310 |
| C17 | C25 | 1.391213 |
| C17 | C24 | 1.392192 |
| C18 | C22 | 1.387289 |
| C18 | H44 | 1.083092 |
| C19 | C23 | 1.384594 |
| C19 | H45 | 1.083112 |
| C20 | H48 | 1.088840 |
| C20 | H47 | 1.087785 |
| C20 | H46 | 1.089650 |
| C21 | H51 | 1.083944 |
| C21 | H50 | 1.087372 |
| C21 | H49 | 1.087307 |
| C22 | H52 | 1.081698 |
| C22 | C26 | 1.385933 |
| C23 | C26 | 1.388443 |
| C23 | H53 | 1.081689 |
| C24 | C27 | 1.386397 |
| C24 | H54 | 1.084534 |
| C25 | H55 | 1.083861 |
| C25 | C28 | 1.387413 |
| C26 | H56 | 1.081813 |
| C27 | C29 | 1.387568 |
| C27 | H57 | 1.082588 |
| C28 | C29 | 1.386866 |
| C28 | H58 | 1.083124 |
| C29 | H59 | 1.082347 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1268.30249266 | Eh |
| Nuclear Repulsion | 2915.24597010 | Eh |
| Electronic Energy | -4183.54846275 | Eh |
| One Electron Energy | -7494.34584781 | Eh |
| Two Electron Energy | 3310.79738506 | Eh |
| Potential Energy | -2531.02316422 | Eh |
| Kinetic Energy | 1262.72067156 | Eh |
| Virial Ratio | 2.00442047 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.36641 | 3.44200 | 3.07559 |
| y | 1.87337 | -2.04419 | -0.17082 |
| z | -2.52386 | 1.57789 | -0.94597 |
| μ [Debye] | 8.19046 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1268.30249266 | Eh |
| Dispersion correction | -0.03596624 | Eh |
| Final Single Point Energy | -1268.34295069 | Eh |
| Nuclear Repulsion | 2915.2459701 | Eh |
| Zero point vibrational energy | 0.52194798 | Eh |
| Total enthalpy | -1267.79313376 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04326612 | Eh |
| Rotational entropy | 0.01715182 | Eh |
| Translational entropy | 0.02081867 | Eh |
| Final entropy | 0.08123662 | Eh |
| Final Gibbs free energy | -1267.87437038 | Eh |
Report data
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