GENERAL INFO
| Title: | /TSscis-Rtb2-1-1-1/TSscis-Rtb2-1-1-1-opt TSscis_Rtb2_1_1_1_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5861 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C17H19 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.500295 |
| C1 | H33 | 1.102799 |
| C1 | H32 | 1.104172 |
| C1 | H31 | 1.098680 |
| C2 | C9 | 1.370814 |
| C2 | C3 | 1.466725 |
| C3 | C8 | 1.410809 |
| C3 | C4 | 1.410180 |
| C4 | C5 | 1.392362 |
| C4 | H18 | 1.091036 |
| C5 | H19 | 1.093215 |
| C5 | C6 | 1.393915 |
| C6 | C7 | 1.397537 |
| C6 | H20 | 1.092711 |
| C7 | H21 | 1.093014 |
| C7 | C8 | 1.387525 |
| C8 | H22 | 1.090301 |
| C9 | H23 | 1.092544 |
| C9 | H24 | 1.090870 |
| C10 | H25 | 1.094104 |
| C10 | C17 | 1.491755 |
| C10 | C11 | 1.437196 |
| C11 | C16 | 1.414598 |
| C11 | C12 | 1.414093 |
| C12 | C13 | 1.389779 |
| C12 | H26 | 1.092386 |
| C13 | H27 | 1.093390 |
| C13 | C14 | 1.397409 |
| C14 | C15 | 1.397538 |
| C14 | H28 | 1.092610 |
| C15 | H29 | 1.093057 |
| C15 | C16 | 1.387622 |
| C16 | H30 | 1.093506 |
| C17 | H35 | 1.101793 |
| C17 | H34 | 1.099578 |
| C17 | H36 | 1.106375 |
Solvation input
| CPCM Dielectric | -0.00560511386005Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -657.92520582433121 | Eh |
| Nuclear Repulsion | 1164.95881471660414 | Eh |
| Electronic Energy | -1822.87824225064560 | Eh |
| One Electron Energy | -3201.35736407858531 | Eh |
| Two Electron Energy | 1378.47912182793971 | Eh |
| Potential Energy | -1308.46029060428509 | Eh |
| Kinetic Energy | 650.53508477995388 | Eh |
| Virial Ratio | 2.01136006530205 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -657.92520582 | Eh |
| CPCM Dielectric | -0.00560511 | Eh |
| Nuclear Repulsion | 1164.95881472 | Eh |
| Zero point vibrational energy | 0.30709255 | Eh |
| <S^2> | 0.807 | (expected value: 0.75) |
Report data
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