GENERAL INFO
| Title: | /Bare_ion/Amide-N-prot/DFT_OptFreq Cyclopropylfentanyl_AmideNprot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451592 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C23H29N2O |
| 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 | C10 | 1.186561 |
| N2 | H55 | 1.040252 |
| N2 | C14 | 1.472132 |
| N2 | C7 | 1.520650 |
| N2 | C10 | 1.532097 |
| N3 | C11 | 1.463286 |
| N3 | C13 | 1.463037 |
| N3 | C12 | 1.465305 |
| C4 | C6 | 1.518246 |
| C4 | C5 | 1.523413 |
| C4 | C10 | 1.455275 |
| C4 | H27 | 1.079333 |
| C5 | C6 | 1.472725 |
| C5 | H29 | 1.080805 |
| C5 | H28 | 1.080503 |
| C6 | H31 | 1.080644 |
| C6 | H30 | 1.080080 |
| C7 | H32 | 1.086390 |
| C7 | C9 | 1.519929 |
| C7 | C8 | 1.528361 |
| C8 | H33 | 1.089179 |
| C8 | H34 | 1.090077 |
| C8 | C11 | 1.538709 |
| C9 | H36 | 1.090507 |
| C9 | H35 | 1.088476 |
| C9 | C12 | 1.537385 |
| C11 | H37 | 1.088589 |
| C11 | H38 | 1.099386 |
| C12 | H39 | 1.098409 |
| C12 | H40 | 1.090565 |
| C13 | H42 | 1.098104 |
| C13 | H41 | 1.090931 |
| C13 | C15 | 1.524397 |
| C14 | C16 | 1.382391 |
| C14 | C17 | 1.384355 |
| C15 | C18 | 1.508320 |
| C15 | H43 | 1.092471 |
| C15 | H44 | 1.091930 |
| C16 | C19 | 1.386120 |
| C16 | H45 | 1.085071 |
| C17 | C20 | 1.385278 |
| C17 | H46 | 1.082759 |
| C18 | C23 | 1.395182 |
| C18 | C22 | 1.389678 |
| C19 | C21 | 1.386380 |
| C19 | H47 | 1.081726 |
| C20 | H48 | 1.081575 |
| C20 | C21 | 1.388336 |
| C21 | H49 | 1.081823 |
| C22 | H50 | 1.084883 |
| C22 | C24 | 1.390369 |
| C23 | C25 | 1.385151 |
| C23 | H51 | 1.084155 |
| C24 | H52 | 1.083654 |
| C24 | C26 | 1.384850 |
| C25 | C26 | 1.389052 |
| C25 | H53 | 1.082647 |
| C26 | H54 | 1.082056 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1078.45758498 | Eh |
| Nuclear Repulsion | 2526.62815228 | Eh |
| Electronic Energy | -3605.08573725 | Eh |
| One Electron Energy | -6461.00630254 | Eh |
| Two Electron Energy | 2855.92056528 | Eh |
| Potential Energy | -2150.78520756 | Eh |
| Kinetic Energy | 1072.32762259 | Eh |
| Virial Ratio | 2.00571650 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.79242 | 5.39026 | 0.59783 |
| y | 7.98073 | -7.66865 | 0.31208 |
| z | -0.76899 | 0.52012 | -0.24887 |
| μ [Debye] | 1.82716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1078.45758498 | Eh |
| Dispersion correction | -0.03686744 | Eh |
| Final Single Point Energy | -1078.51427142 | Eh |
| Nuclear Repulsion | 2526.62815228 | Eh |
| Zero point vibrational energy | 0.48598198 | Eh |
| Total enthalpy | -1078.00441609 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03551705 | Eh |
| Rotational entropy | 0.01655655 | Eh |
| Translational entropy | 0.02064346 | Eh |
| Final entropy | 0.07271706 | Eh |
| Final Gibbs free energy | -1078.07713315 | Eh |
Report data
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