GENERAL INFO
| Title: | IIb_T1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478882 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C13H14O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.486642 |
| C1 | H16 | 1.081377 |
| C1 | H17 | 1.081241 |
| C2 | C7 | 1.553063 |
| C2 | C3 | 1.515502 |
| C2 | C9 | 1.564326 |
| C3 | O4 | 1.331548 |
| C3 | O6 | 1.205860 |
| O4 | C5 | 1.432610 |
| C5 | H20 | 1.088585 |
| C5 | H19 | 1.085159 |
| C5 | H18 | 1.088684 |
| C7 | H21 | 1.094029 |
| C7 | C8 | 1.499791 |
| C7 | H22 | 1.092575 |
| C8 | C10 | 1.404336 |
| C8 | C9 | 1.499459 |
| C9 | H24 | 1.094607 |
| C9 | H23 | 1.092483 |
| C10 | C15 | 1.415773 |
| C10 | C11 | 1.415757 |
| C11 | C12 | 1.381243 |
| C11 | H25 | 1.083823 |
| C12 | H26 | 1.083087 |
| C12 | C13 | 1.395611 |
| C13 | H27 | 1.082157 |
| C13 | C14 | 1.395697 |
| C14 | C15 | 1.381252 |
| C14 | H28 | 1.083103 |
| C15 | H29 | 1.083779 |
Solvation input
| CPCM Dielectric | -0.01406386196121Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -654.11347302850379 | Eh |
| Nuclear Repulsion | 932.36842504654680 | Eh |
| Electronic Energy | -1586.46782820871613 | Eh |
| One Electron Energy | -2736.76806329781175 | Eh |
| Two Electron Energy | 1150.30023508909562 | Eh |
| Potential Energy | -1305.32053279320326 | Eh |
| Kinetic Energy | 651.20705976469958 | Eh |
| Virial Ratio | 2.00446311694602 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.576532422 | -1.236782092 | 0.339750330 |
| y | 1.673155895 | -1.304319541 | 0.368836354 |
| z | -2.105245936 | 1.212520117 | -0.892725819 |
| μ [Debye] | 2.602619857 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.11347303 | Eh |
| Dispersion correction | -0.00130347 | Eh |
| Final Single Point Energy | -654.11861846 | Eh |
| CPCM Dielectric | -0.01406386 | Eh |
| Nuclear Repulsion | 932.36842505 | Eh |
| Zero point vibrational energy | 0.23542996 | Eh |
| <S^2> | 2.029 | (expected value: 2) |
| Total enthalpy | -653.86759428 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02080852 | Eh |
| Rotational entropy | 0.01534598 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.05706058 | Eh |
| Final Gibbs free energy | -653.92465486 | Eh |
Report data
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