GENERAL INFO
| Title: | Int-2_dash1_T1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479901 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H31 | 1.089484 |
| C1 | H33 | 1.091389 |
| C1 | C2 | 1.500287 |
| C1 | H32 | 1.091980 |
| C2 | N30 | 1.329465 |
| C2 | C3 | 1.389811 |
| C3 | H34 | 1.082813 |
| C3 | C4 | 1.380818 |
| C4 | H35 | 1.085466 |
| C4 | C5 | 1.387815 |
| C5 | C29 | 1.395831 |
| C5 | C6 | 1.517416 |
| C6 | C22 | 1.495251 |
| C6 | C39 | 1.543211 |
| C6 | H53 | 1.088812 |
| H7 | C28 | 1.081837 |
| C8 | H54 | 1.084510 |
| C8 | C39 | 1.485634 |
| C8 | C9 | 1.492082 |
| C9 | C21 | 1.560210 |
| C9 | C10 | 1.553671 |
| C9 | H55 | 1.097487 |
| C10 | H41 | 1.089770 |
| C10 | H42 | 1.088388 |
| C10 | C11 | 1.538368 |
| C11 | C16 | 1.534464 |
| C11 | C20 | 1.546986 |
| C11 | C12 | 1.529907 |
| C12 | O15 | 1.201093 |
| C12 | O13 | 1.331266 |
| O13 | C14 | 1.426659 |
| C14 | H44 | 1.089878 |
| C14 | H43 | 1.086451 |
| C14 | H45 | 1.089688 |
| C16 | O19 | 1.202580 |
| C16 | O17 | 1.331926 |
| O17 | C18 | 1.429663 |
| C18 | H46 | 1.089473 |
| C18 | H47 | 1.089667 |
| C18 | H48 | 1.086237 |
| C20 | C29 | 1.516993 |
| C20 | H49 | 1.091441 |
| C20 | C21 | 1.539692 |
| C21 | C22 | 1.488809 |
| C21 | H50 | 1.084909 |
| C22 | C23 | 1.417962 |
| C23 | C28 | 1.419451 |
| C23 | C24 | 1.418913 |
| C24 | C25 | 1.379362 |
| C24 | H51 | 1.081841 |
| C25 | C26 | 1.391828 |
| C25 | H36 | 1.083921 |
| C26 | C27 | 1.391946 |
| C26 | H37 | 1.082996 |
| C27 | C28 | 1.379062 |
| C27 | H38 | 1.083891 |
| C29 | N30 | 1.330615 |
| C39 | H40 | 1.094714 |
| C39 | H52 | 1.101575 |
Solvation input
| CPCM Dielectric | -0.01600285305855Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.10573888989688 | Eh |
| Nuclear Repulsion | 3020.63102901545290 | Eh |
| Electronic Energy | -4343.72076452774854 | Eh |
| One Electron Energy | -7808.07647593326874 | Eh |
| Two Electron Energy | 3464.35571140552065 | Eh |
| Potential Energy | -2638.93658128882635 | Eh |
| Kinetic Energy | 1315.83084239892969 | Eh |
| Virial Ratio | 2.00552874750808 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.439523553 | -0.663526705 | -0.224003152 |
| y | 2.630239130 | -2.426057265 | 0.204181865 |
| z | -1.352834039 | 1.117933284 | -0.234900754 |
| μ [Debye] | 0.974692573 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.10573889 | Eh |
| Dispersion correction | -0.0332346 | Eh |
| Final Single Point Energy | -1323.45374182 | Eh |
| CPCM Dielectric | -0.01600285 | Eh |
| Nuclear Repulsion | 3020.63102902 | Eh |
| Zero point vibrational energy | 0.45239112 | Eh |
| <S^2> | 2.055 | (expected value: 2) |
| Total enthalpy | -1322.97380708 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04243677 | Eh |
| Rotational entropy | 0.0170448 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08136573 | Eh |
| Final Gibbs free energy | -1323.0551728 | Eh |
Report data
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