GENERAL INFO
| Title: | /Bare_ion/Amide-N-prot/DFT_OptFreq AcetylFentanyl_AmideNprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451586 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H27N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N14 | 1.466216 |
| C1 | H8 | 1.098124 |
| C1 | H9 | 1.090878 |
| C1 | C2 | 1.539403 |
| C2 | H7 | 1.090235 |
| C2 | H6 | 1.088587 |
| C2 | C3 | 1.520551 |
| C3 | C4 | 1.527598 |
| C3 | N15 | 1.520682 |
| C3 | H13 | 1.086745 |
| C4 | H11 | 1.089220 |
| C4 | C5 | 1.539724 |
| C4 | H10 | 1.090197 |
| C5 | N14 | 1.463396 |
| C5 | H32 | 1.099096 |
| C5 | H12 | 1.087184 |
| N14 | C33 | 1.461006 |
| N15 | H50 | 1.044398 |
| N15 | C16 | 1.471823 |
| N15 | C27 | 1.531168 |
| C16 | C17 | 1.384467 |
| C16 | C18 | 1.383096 |
| C17 | H20 | 1.082295 |
| C17 | C19 | 1.385627 |
| C18 | C21 | 1.386083 |
| C18 | H22 | 1.083590 |
| C19 | H24 | 1.081556 |
| C19 | C23 | 1.387775 |
| C21 | C23 | 1.386523 |
| C21 | H25 | 1.081661 |
| C23 | H26 | 1.081752 |
| C27 | C28 | 1.481317 |
| C27 | O31 | 1.181319 |
| C28 | H30 | 1.090454 |
| C28 | H51 | 1.085021 |
| C28 | H29 | 1.093600 |
| C33 | C35 | 1.523230 |
| C33 | H34 | 1.091776 |
| C33 | H49 | 1.099446 |
| C35 | H42 | 1.093353 |
| C35 | H43 | 1.090972 |
| C35 | C36 | 1.509951 |
| C36 | C41 | 1.393830 |
| C36 | C37 | 1.392044 |
| C37 | C38 | 1.388892 |
| C37 | H44 | 1.084212 |
| C38 | H45 | 1.082614 |
| C38 | C39 | 1.386129 |
| C39 | H46 | 1.082197 |
| C39 | C40 | 1.387976 |
| C40 | H47 | 1.083055 |
| C40 | C41 | 1.386937 |
| C41 | H48 | 1.084442 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1001.07770443 | Eh |
| Nuclear Repulsion | 2207.48879500 | Eh |
| Electronic Energy | -3208.56649943 | Eh |
| One Electron Energy | -5720.88632323 | Eh |
| Two Electron Energy | 2512.31982381 | Eh |
| Potential Energy | -1997.56792108 | Eh |
| Kinetic Energy | 996.49021666 | Eh |
| Virial Ratio | 2.00460365 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81947 | 7.47978 | 0.66032 |
| y | 8.10731 | -7.46362 | 0.64368 |
| z | -2.51431 | 2.18813 | -0.32618 |
| μ [Debye] | 2.48622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1001.07770443 | Eh |
| Dispersion correction | -0.0337506 | Eh |
| Final Single Point Energy | -1001.11246251 | Eh |
| Nuclear Repulsion | 2207.488795 | Eh |
| Zero point vibrational energy | 0.4503524 | Eh |
| Total enthalpy | -1000.63976052 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03255666 | Eh |
| Rotational entropy | 0.01639134 | Eh |
| Translational entropy | 0.02053381 | Eh |
| Final entropy | 0.06948181 | Eh |
| Final Gibbs free energy | -1000.70924233 | Eh |
Report data
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