GENERAL INFO
| Title: | /TSscis-Rtb4-2-2-2/TSscis-Rtb4-2-2-2-opt TSscis_Rtb4_2_2_2_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5853 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C33H35 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.526118 |
| C1 | H68 | 1.100488 |
| C1 | H67 | 1.100494 |
| C1 | H66 | 1.101778 |
| C2 | H34 | 1.102663 |
| C2 | C3 | 1.511054 |
| C2 | C9 | 1.544565 |
| C3 | C4 | 1.399346 |
| C3 | C8 | 1.401590 |
| C4 | C5 | 1.395266 |
| C4 | H35 | 1.094243 |
| C5 | C6 | 1.393842 |
| C5 | H36 | 1.093207 |
| C6 | H37 | 1.092913 |
| C6 | C7 | 1.395674 |
| C7 | C8 | 1.393261 |
| C7 | H38 | 1.093339 |
| C8 | H39 | 1.092685 |
| C9 | H40 | 1.103172 |
| C9 | C10 | 1.503694 |
| C9 | H41 | 1.101665 |
| C10 | C11 | 1.467218 |
| C10 | C17 | 1.371234 |
| C11 | C16 | 1.410830 |
| C11 | C12 | 1.411127 |
| C12 | C13 | 1.391925 |
| C12 | H42 | 1.091222 |
| C13 | H43 | 1.093200 |
| C13 | C14 | 1.394122 |
| C14 | C15 | 1.397251 |
| C14 | H44 | 1.092733 |
| C15 | H45 | 1.092991 |
| C15 | C16 | 1.387680 |
| C16 | H46 | 1.090669 |
| C17 | H48 | 1.091098 |
| C17 | H47 | 1.091239 |
| C18 | H49 | 1.094087 |
| C18 | C19 | 1.437914 |
| C18 | C25 | 1.498712 |
| C19 | C24 | 1.413888 |
| C19 | C20 | 1.413896 |
| C20 | C21 | 1.389959 |
| C20 | H50 | 1.092769 |
| C21 | H51 | 1.093390 |
| C21 | C22 | 1.397373 |
| C22 | H52 | 1.092623 |
| C22 | C23 | 1.397323 |
| C23 | H53 | 1.092983 |
| C23 | C24 | 1.387699 |
| C24 | H54 | 1.093336 |
| C25 | H56 | 1.107822 |
| C25 | H55 | 1.105054 |
| C25 | C26 | 1.537422 |
| C26 | H57 | 1.103650 |
| C26 | C27 | 1.513437 |
| C26 | C33 | 1.526610 |
| C27 | C32 | 1.399082 |
| C27 | C28 | 1.402274 |
| C28 | H58 | 1.093553 |
| C28 | C29 | 1.393123 |
| C29 | C30 | 1.395809 |
| C29 | H59 | 1.093033 |
| C30 | H60 | 1.093020 |
| C30 | C31 | 1.393561 |
| C31 | C32 | 1.395467 |
| C31 | H61 | 1.093048 |
| C32 | H62 | 1.093949 |
| C33 | H65 | 1.101481 |
| C33 | H63 | 1.101101 |
| C33 | H64 | 1.100319 |
Solvation input
| CPCM Dielectric | -0.00899150808510Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1276.10742413590583 | Eh |
| Nuclear Repulsion | 3282.10939305684224 | Eh |
| Electronic Energy | -4558.20767767111101 | Eh |
| One Electron Energy | -8254.22106022823209 | Eh |
| Two Electron Energy | 3696.01338255712153 | Eh |
| Potential Energy | -2537.97033465044024 | Eh |
| Kinetic Energy | 1261.86291051453463 | Eh |
| Virial Ratio | 2.01128847951919 |
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 | -1276.10742414 | Eh |
| CPCM Dielectric | -0.00899151 | Eh |
| Nuclear Repulsion | 3282.10939306 | Eh |
| Zero point vibrational energy | 0.58534505 | Eh |
| <S^2> | 0.806 | (expected value: 0.75) |
Report data
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