GENERAL INFO
| Title: | TS-IIa_T1_conf2_neb_ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478888 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C13H14O2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H29 | 1.085137 |
| C1 | H28 | 1.086466 |
| C1 | C2 | 1.474732 |
| C2 | C10 | 1.422601 |
| C2 | C3 | 1.518170 |
| C3 | H19 | 1.089239 |
| C3 | C4 | 1.500104 |
| C3 | H18 | 1.098140 |
| C4 | C9 | 1.358365 |
| C4 | C5 | 1.470509 |
| C5 | O8 | 1.213949 |
| C5 | O6 | 1.338374 |
| O6 | C7 | 1.429068 |
| C7 | H22 | 1.085454 |
| C7 | H20 | 1.088890 |
| C7 | H21 | 1.088879 |
| C9 | H23 | 1.082482 |
| C9 | H24 | 1.082808 |
| C10 | C11 | 1.416220 |
| C10 | C15 | 1.416117 |
| C11 | H25 | 1.083261 |
| C11 | C12 | 1.381844 |
| C12 | H26 | 1.083034 |
| C12 | C13 | 1.394084 |
| C13 | C14 | 1.393756 |
| C13 | H27 | 1.082128 |
| C14 | H16 | 1.083052 |
| C14 | C15 | 1.382464 |
| C15 | H17 | 1.082180 |
Solvation input
| CPCM Dielectric | -0.01597535627525Eh |
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 | -654.10245698758922 | Eh |
| Nuclear Repulsion | 921.27536619482680 | Eh |
| Electronic Energy | -1575.36185253614008 | Eh |
| One Electron Energy | -2714.71361102879291 | Eh |
| Two Electron Energy | 1139.35175849265283 | Eh |
| Potential Energy | -1305.05478581460579 | Eh |
| Kinetic Energy | 650.95232882701657 | Eh |
| Virial Ratio | 2.00483926091216 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.177477115 | 0.700309965 | -0.477167150 |
| y | 1.187064310 | -0.660733398 | 0.526330912 |
| z | 0.361463770 | 0.277170262 | 0.638634032 |
| μ [Debye] | 2.428137130 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.10245699 | Eh |
| Dispersion correction | -0.0013934 | Eh |
| Final Single Point Energy | -654.1038504 | Eh |
| CPCM Dielectric | -0.01597536 | Eh |
| Nuclear Repulsion | 921.27536619 | Eh |
| Zero point vibrational energy | 0.23552042 | Eh |
| <S^2> | 2.056 | (expected value: 2) |
| Total enthalpy | -653.85353134 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0192997 | Eh |
| Rotational entropy | 0.01542737 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.05563316 | Eh |
| Final Gibbs free energy | -653.9091646 | Eh |
Report data
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