GENERAL INFO
| Title: | Int-2_T1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479900 |
| 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 | H32 | 1.092673 |
| C1 | H31 | 1.089525 |
| C1 | H33 | 1.090488 |
| C1 | C2 | 1.500191 |
| C2 | N30 | 1.332286 |
| C2 | C3 | 1.389394 |
| C3 | C4 | 1.382595 |
| C3 | H34 | 1.082842 |
| C4 | C5 | 1.385357 |
| C4 | H35 | 1.084977 |
| C5 | C29 | 1.397465 |
| C5 | C6 | 1.515592 |
| C6 | C8 | 1.565085 |
| C6 | H53 | 1.088867 |
| C6 | C22 | 1.498252 |
| H7 | C28 | 1.082891 |
| C8 | C39 | 1.483907 |
| C8 | H52 | 1.093638 |
| C8 | C9 | 1.555621 |
| C9 | C21 | 1.554330 |
| C9 | H40 | 1.089728 |
| C9 | C10 | 1.540468 |
| C10 | H41 | 1.090102 |
| C10 | C11 | 1.538824 |
| C10 | H42 | 1.088370 |
| C11 | C20 | 1.549453 |
| C11 | C16 | 1.531158 |
| C11 | C12 | 1.527873 |
| C12 | O15 | 1.201420 |
| C12 | O13 | 1.330040 |
| O13 | C14 | 1.427798 |
| C14 | H44 | 1.089746 |
| C14 | H43 | 1.086277 |
| C14 | H45 | 1.089640 |
| C16 | O19 | 1.202337 |
| C16 | O17 | 1.331962 |
| O17 | C18 | 1.429854 |
| C18 | H46 | 1.089411 |
| C18 | H48 | 1.086223 |
| C18 | H47 | 1.089640 |
| C20 | C29 | 1.519365 |
| C20 | H49 | 1.089846 |
| C20 | C21 | 1.549815 |
| C21 | C22 | 1.489693 |
| C21 | H50 | 1.086923 |
| C22 | C23 | 1.408039 |
| C23 | C28 | 1.418192 |
| C23 | C24 | 1.417765 |
| C24 | H51 | 1.082677 |
| C24 | C25 | 1.378721 |
| C25 | C26 | 1.392954 |
| C25 | H37 | 1.083877 |
| C26 | C27 | 1.393044 |
| C26 | H38 | 1.083034 |
| C27 | C28 | 1.378910 |
| C27 | H36 | 1.083873 |
| C29 | N30 | 1.329073 |
| C39 | H54 | 1.082963 |
| C39 | H55 | 1.083690 |
Solvation input
| CPCM Dielectric | -0.01485987094760Eh |
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 | -1323.32477725098124 | Eh |
| Nuclear Repulsion | 3028.65915906565124 | Eh |
| Electronic Energy | -4351.96905132418942 | Eh |
| One Electron Energy | -7824.56503503999011 | Eh |
| Two Electron Energy | 3472.59598371580068 | Eh |
| Potential Energy | -2639.28572359359669 | Eh |
| Kinetic Energy | 1315.96094634261544 | Eh |
| Virial Ratio | 2.00559578225238 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.008079358 | 0.010828073 | 0.002748715 |
| y | 2.235154276 | -1.951240523 | 0.283913753 |
| z | -1.421119923 | 1.121139528 | -0.299980395 |
| μ [Debye] | 1.049866615 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.32477725 | Eh |
| Dispersion correction | -0.03322612 | Eh |
| Final Single Point Energy | -1323.44479638 | Eh |
| CPCM Dielectric | -0.01485987 | Eh |
| Nuclear Repulsion | 3028.65915907 | Eh |
| Zero point vibrational energy | 0.45063817 | Eh |
| <S^2> | 2.056 | (expected value: 2) |
| Total enthalpy | -1322.96603092 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04346421 | Eh |
| Rotational entropy | 0.0170362 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08238457 | Eh |
| Final Gibbs free energy | -1323.04841548 | Eh |
Report data
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