GENERAL INFO
| Title: | 3b_T1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479890 |
| 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 | C2 | 1.499949 |
| C1 | H31 | 1.089446 |
| C1 | H33 | 1.090886 |
| C1 | H32 | 1.092303 |
| C2 | N30 | 1.330575 |
| C2 | C3 | 1.390047 |
| C3 | C4 | 1.381448 |
| C3 | H34 | 1.082831 |
| C4 | C5 | 1.388097 |
| C4 | H35 | 1.085266 |
| C5 | C29 | 1.393160 |
| C5 | C6 | 1.519593 |
| C6 | C7 | 1.562349 |
| C6 | H36 | 1.088856 |
| C6 | C22 | 1.504664 |
| C7 | H37 | 1.093383 |
| C7 | H38 | 1.090555 |
| C7 | C8 | 1.507035 |
| C8 | H39 | 1.085959 |
| C8 | C9 | 1.328323 |
| C9 | C10 | 1.497792 |
| C9 | H40 | 1.087243 |
| C10 | H42 | 1.089661 |
| C10 | C11 | 1.543370 |
| C10 | H41 | 1.090665 |
| C11 | C20 | 1.571648 |
| C11 | C16 | 1.532811 |
| C11 | C12 | 1.538954 |
| C12 | O13 | 1.328963 |
| C12 | O15 | 1.201041 |
| O13 | C14 | 1.428798 |
| C14 | H44 | 1.089921 |
| C14 | H43 | 1.086179 |
| C14 | H45 | 1.089406 |
| C16 | O19 | 1.201320 |
| C16 | O17 | 1.332731 |
| O17 | C18 | 1.430475 |
| C18 | H47 | 1.089510 |
| C18 | H48 | 1.086171 |
| C18 | H46 | 1.089439 |
| C20 | H49 | 1.095572 |
| C20 | C21 | 1.493168 |
| C20 | C29 | 1.515421 |
| C21 | C22 | 1.479813 |
| C21 | H50 | 1.080320 |
| C22 | C23 | 1.404690 |
| C23 | C24 | 1.424582 |
| C23 | C28 | 1.424654 |
| C24 | C25 | 1.375911 |
| C24 | H51 | 1.082230 |
| C25 | C26 | 1.395964 |
| C25 | H52 | 1.083981 |
| C26 | C27 | 1.393483 |
| C26 | H53 | 1.082949 |
| C27 | H54 | 1.083941 |
| C27 | C28 | 1.377492 |
| C28 | H55 | 1.083282 |
| C29 | N30 | 1.330381 |
Solvation input
| CPCM Dielectric | -0.01306544859270Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.32661504912971 | Eh |
| Nuclear Repulsion | 3056.35560158447834 | Eh |
| Electronic Energy | -4379.66911949130372 | Eh |
| One Electron Energy | -7879.64187344752372 | Eh |
| Two Electron Energy | 3499.97275395621955 | Eh |
| Potential Energy | -2641.35380562089995 | Eh |
| Kinetic Energy | 1318.02719057177001 | Eh |
| Virial Ratio | 2.00402072469769 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.409744051 | -0.481593125 | -0.071849075 |
| y | 2.894897655 | -2.542563312 | 0.352334343 |
| z | -1.928721483 | 1.417353682 | -0.511367801 |
| μ [Debye] | 1.588977136 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.32661505 | Eh |
| Dispersion correction | -0.0341302 | Eh |
| Final Single Point Energy | -1323.41135107 | Eh |
| CPCM Dielectric | -0.01306545 | Eh |
| Nuclear Repulsion | 3056.35560158 | Eh |
| Zero point vibrational energy | 0.45034365 | Eh |
| <S^2> | 2.057 | (expected value: 2) |
| Total enthalpy | -1322.9327525 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04347121 | Eh |
| Rotational entropy | 0.01706097 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08241634 | Eh |
| Final Gibbs free energy | -1323.01516884 | Eh |
Report data
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