GENERAL INFO
| Title: | Int-1_T1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479899 |
| 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 | 1.089501 |
| C1 | H33 | 1.091405 |
| C1 | H32 | 1.091926 |
| C1 | C2 | 1.500324 |
| C2 | N30 | 1.329494 |
| C2 | C3 | 1.389763 |
| C3 | H34 | 1.082830 |
| C3 | C4 | 1.380825 |
| C4 | H35 | 1.085442 |
| C4 | C5 | 1.387857 |
| C5 | C6 | 1.517940 |
| C5 | C29 | 1.395887 |
| C6 | C22 | 1.495407 |
| C6 | C7 | 1.542940 |
| C6 | H36 | 1.088844 |
| C7 | C8 | 1.485562 |
| C7 | H38 | 1.101568 |
| C7 | H37 | 1.094676 |
| C8 | C9 | 1.491977 |
| C8 | H39 | 1.084521 |
| C9 | C10 | 1.553665 |
| C9 | C21 | 1.559456 |
| C9 | H40 | 1.097596 |
| C10 | H42 | 1.088463 |
| C10 | C11 | 1.538563 |
| C10 | H41 | 1.089716 |
| C11 | C16 | 1.534179 |
| C11 | C20 | 1.546920 |
| C11 | C12 | 1.529897 |
| C12 | O13 | 1.331286 |
| C12 | O15 | 1.201083 |
| O13 | C14 | 1.426655 |
| C14 | H45 | 1.089716 |
| C14 | H44 | 1.089819 |
| C14 | H43 | 1.086434 |
| C16 | O19 | 1.202603 |
| C16 | O17 | 1.331889 |
| O17 | C18 | 1.429676 |
| C18 | H46 | 1.089509 |
| C18 | H47 | 1.089622 |
| C18 | H48 | 1.086251 |
| C20 | H49 | 1.091492 |
| C20 | C29 | 1.517043 |
| C20 | C21 | 1.539745 |
| C21 | C22 | 1.488886 |
| C21 | H50 | 1.084938 |
| C22 | C23 | 1.417992 |
| C23 | C28 | 1.419402 |
| C23 | C24 | 1.418932 |
| C24 | C25 | 1.379454 |
| C24 | H51 | 1.081885 |
| C25 | C26 | 1.391792 |
| C25 | H52 | 1.083936 |
| C26 | C27 | 1.391932 |
| C26 | H53 | 1.082985 |
| C27 | C28 | 1.379018 |
| C27 | H54 | 1.083886 |
| C28 | H55 | 1.081877 |
| C29 | N30 | 1.330631 |
Solvation input
| CPCM Dielectric | -0.01446948064606Eh |
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 | -1323.35101195740913 | Eh |
| Nuclear Repulsion | 3036.92497770835189 | Eh |
| Electronic Energy | -4360.26150244633936 | Eh |
| One Electron Energy | -7841.07533930723548 | Eh |
| Two Electron Energy | 3480.81383686089566 | Eh |
| Potential Energy | -2640.33439433601507 | Eh |
| Kinetic Energy | 1316.98338237860571 | Eh |
| Virial Ratio | 2.00483501133272 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.581952963 | -0.784503330 | -0.202550367 |
| y | 2.703337022 | -2.478348518 | 0.224988505 |
| z | -1.099279850 | 0.881619034 | -0.217660816 |
| μ [Debye] | 0.947728427 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.35101196 | Eh |
| Dispersion correction | -0.03324885 | Eh |
| Final Single Point Energy | -1323.45375406 | Eh |
| CPCM Dielectric | -0.01446948 | Eh |
| Nuclear Repulsion | 3036.92497771 | Eh |
| Zero point vibrational energy | 0.45241205 | Eh |
| <S^2> | 2.055 | (expected value: 2) |
| Total enthalpy | -1322.97380079 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04244848 | Eh |
| Rotational entropy | 0.0170428 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08137544 | Eh |
| Final Gibbs free energy | -1323.05517623 | Eh |
Report data
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