GENERAL INFO
| Title: | /Bare_ion/O-prot/DFT_OptFreq Alfentanil_Oprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451646 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H33N6O3 |
| 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 | C23 | 1.427749 |
| O1 | C15 | 1.420030 |
| O2 | C18 | 1.285010 |
| O2 | H63 | 1.021128 |
| O3 | C27 | 1.223466 |
| N4 | C16 | 1.448431 |
| N4 | C14 | 1.450268 |
| N4 | C13 | 1.447630 |
| N5 | C10 | 1.528286 |
| N5 | C18 | 1.317415 |
| N5 | C17 | 1.449526 |
| N6 | C19 | 1.446921 |
| N6 | C27 | 1.366871 |
| N6 | N7 | 1.349737 |
| N7 | N9 | 1.257629 |
| N8 | C29 | 1.448524 |
| N8 | C27 | 1.365311 |
| N8 | N9 | 1.347588 |
| C10 | C12 | 1.535331 |
| C10 | C11 | 1.537562 |
| C10 | C15 | 1.534952 |
| C11 | H32 | 1.087528 |
| C11 | H31 | 1.091813 |
| C11 | C13 | 1.526046 |
| C12 | H33 | 1.091598 |
| C12 | H34 | 1.089187 |
| C12 | C14 | 1.521656 |
| C13 | H35 | 1.092040 |
| C13 | H36 | 1.098510 |
| C14 | H37 | 1.097113 |
| C14 | H38 | 1.090690 |
| C15 | H39 | 1.096565 |
| C15 | H40 | 1.089094 |
| C16 | H42 | 1.093546 |
| C16 | H41 | 1.091776 |
| C16 | C19 | 1.534315 |
| C17 | C21 | 1.386506 |
| C17 | C22 | 1.383867 |
| C18 | C20 | 1.496878 |
| C19 | H43 | 1.089567 |
| C19 | H44 | 1.089183 |
| C20 | H45 | 1.084852 |
| C20 | H46 | 1.090091 |
| C20 | C24 | 1.532555 |
| C21 | C25 | 1.384934 |
| C21 | H47 | 1.082859 |
| C22 | C26 | 1.387176 |
| C22 | H48 | 1.082959 |
| C23 | H50 | 1.086464 |
| C23 | H49 | 1.092524 |
| C23 | H51 | 1.090740 |
| C24 | H54 | 1.087890 |
| C24 | H52 | 1.089785 |
| C24 | H53 | 1.088982 |
| C25 | H55 | 1.081758 |
| C25 | C28 | 1.388205 |
| C26 | C28 | 1.385988 |
| C26 | H56 | 1.081756 |
| C28 | H57 | 1.081811 |
| C29 | H58 | 1.088648 |
| C29 | C30 | 1.519393 |
| C29 | H59 | 1.089624 |
| C30 | H62 | 1.089447 |
| C30 | H60 | 1.091358 |
| C30 | H61 | 1.089600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1374.18085896 | Eh |
| Nuclear Repulsion | 3262.34358089 | Eh |
| Electronic Energy | -4636.52443985 | Eh |
| One Electron Energy | -8330.98149266 | Eh |
| Two Electron Energy | 3694.45705281 | Eh |
| Potential Energy | -2742.23502373 | Eh |
| Kinetic Energy | 1368.05416477 | Eh |
| Virial Ratio | 2.00447840 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.46151 | -8.52499 | 2.93652 |
| y | -9.73593 | 8.79897 | -0.93696 |
| z | 2.19320 | -1.75436 | 0.43884 |
| μ [Debye] | 7.91378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1374.18085896 | Eh |
| Dispersion correction | -0.0415888 | Eh |
| Final Single Point Energy | -1374.22244773 | Eh |
| Nuclear Repulsion | 3262.34358089 | Eh |
| Zero point vibrational energy | 0.55001404 | Eh |
| Total enthalpy | -1373.64272739 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04626453 | Eh |
| Rotational entropy | 0.01720677 | Eh |
| Translational entropy | 0.02089537 | Eh |
| Final entropy | 0.08436667 | Eh |
| Final Gibbs free energy | -1373.72709406 | Eh |
Report data
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