GENERAL INFO
| Title: | /TSscis-Rtb4-2-1-3/TSscis-Rtb4-2-1-3-opt TSscis_Rtb4_2_1_3_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5855 |
| 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 | H67 | 1.103740 |
| C1 | H66 | 1.104281 |
| C1 | C2 | 1.528115 |
| C1 | C26 | 1.531479 |
| C2 | C9 | 1.537858 |
| C2 | C3 | 1.510235 |
| C2 | H34 | 1.100789 |
| C3 | C8 | 1.401198 |
| C3 | C4 | 1.399438 |
| C4 | C5 | 1.395042 |
| C4 | H35 | 1.093872 |
| C5 | C6 | 1.393920 |
| C5 | H36 | 1.093248 |
| C6 | H37 | 1.092994 |
| C6 | C7 | 1.395597 |
| C7 | H38 | 1.093256 |
| C7 | C8 | 1.393464 |
| C8 | H39 | 1.093839 |
| C9 | H41 | 1.100901 |
| C9 | H40 | 1.104071 |
| C9 | C10 | 1.503630 |
| C10 | C11 | 1.469049 |
| C10 | C17 | 1.373932 |
| C11 | C16 | 1.409239 |
| C11 | C12 | 1.409188 |
| C12 | C13 | 1.391711 |
| C12 | H42 | 1.091826 |
| C13 | H43 | 1.093013 |
| C13 | C14 | 1.394694 |
| C14 | H44 | 1.092675 |
| C14 | C15 | 1.396408 |
| C15 | C16 | 1.390282 |
| C15 | H45 | 1.093233 |
| C16 | H46 | 1.092423 |
| C17 | H47 | 1.092647 |
| C17 | H48 | 1.092076 |
| C18 | C19 | 1.443073 |
| C18 | H49 | 1.094857 |
| C18 | C25 | 1.492782 |
| C19 | C24 | 1.412700 |
| C19 | C20 | 1.412053 |
| C20 | H50 | 1.091920 |
| C20 | C21 | 1.391776 |
| C21 | C22 | 1.395958 |
| C21 | H51 | 1.093352 |
| C22 | H52 | 1.092585 |
| C22 | C23 | 1.398923 |
| C23 | H53 | 1.093237 |
| C23 | C24 | 1.388230 |
| C24 | H54 | 1.094164 |
| C25 | H68 | 1.099385 |
| C25 | H56 | 1.101893 |
| C25 | H55 | 1.106145 |
| C26 | C27 | 1.513991 |
| C26 | C33 | 1.527569 |
| C26 | H57 | 1.103638 |
| C27 | C28 | 1.401621 |
| C27 | C32 | 1.398658 |
| C28 | H58 | 1.093266 |
| C28 | C29 | 1.392685 |
| C29 | C30 | 1.395532 |
| C29 | H59 | 1.092667 |
| C30 | C31 | 1.393758 |
| C30 | H60 | 1.092957 |
| C31 | C32 | 1.395601 |
| C31 | H61 | 1.093283 |
| C32 | H62 | 1.093921 |
| C33 | H65 | 1.101984 |
| C33 | H64 | 1.100513 |
| C33 | H63 | 1.101600 |
Solvation input
| CPCM Dielectric | -0.00919536535479Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1276.10845760424104 | Eh |
| Nuclear Repulsion | 3342.18289201004154 | Eh |
| Electronic Energy | -4618.28212309684204 | Eh |
| One Electron Energy | -8374.92174725849327 | Eh |
| Two Electron Energy | 3756.63962416165123 | Eh |
| Potential Energy | -2537.97980128197923 | Eh |
| Kinetic Energy | 1261.87134367773797 | Eh |
| Virial Ratio | 2.01128254001316 |
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 | -1276.1084576 | Eh |
| CPCM Dielectric | -0.00919537 | Eh |
| Nuclear Repulsion | 3342.18289201 | Eh |
| Zero point vibrational energy | 0.58505851 | Eh |
| <S^2> | 0.802 | (expected value: 0.75) |
Report data
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