GENERAL INFO
| Title: | /TSscis-Rtb4-1-3-1/TSscis-Rtb4-1-3-1-opt TSscis_Rtb4_1_3_1_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5857 |
| 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 | 1.102464 |
| C1 | C2 | 1.499740 |
| C1 | H68 | 1.098154 |
| C1 | H66 | 1.103848 |
| C2 | C3 | 1.468150 |
| C2 | C9 | 1.374376 |
| C3 | C4 | 1.410842 |
| C3 | C8 | 1.409595 |
| C4 | C5 | 1.390146 |
| C4 | H34 | 1.092012 |
| C5 | H35 | 1.092203 |
| C5 | C6 | 1.396966 |
| C6 | H36 | 1.092695 |
| C6 | C7 | 1.394376 |
| C7 | C8 | 1.392178 |
| C7 | H37 | 1.093050 |
| C8 | H38 | 1.091476 |
| C9 | H40 | 1.092963 |
| C9 | H39 | 1.091150 |
| C10 | C11 | 1.442460 |
| C10 | C17 | 1.494069 |
| C10 | H41 | 1.093297 |
| C11 | C12 | 1.413023 |
| C11 | C16 | 1.414306 |
| C12 | H42 | 1.091920 |
| C12 | C13 | 1.390700 |
| C13 | H43 | 1.093347 |
| C13 | C14 | 1.396778 |
| C14 | H44 | 1.092633 |
| C14 | C15 | 1.398658 |
| C15 | C16 | 1.388338 |
| C15 | H45 | 1.093285 |
| C16 | H46 | 1.094219 |
| C17 | H47 | 1.108749 |
| C17 | H48 | 1.104502 |
| C17 | C18 | 1.532527 |
| C18 | C25 | 1.530293 |
| C18 | C19 | 1.513672 |
| C18 | H49 | 1.101629 |
| C19 | C20 | 1.401527 |
| C19 | C24 | 1.398288 |
| C20 | H50 | 1.093863 |
| C20 | C21 | 1.393707 |
| C21 | H51 | 1.093320 |
| C21 | C22 | 1.395739 |
| C22 | C23 | 1.393715 |
| C22 | H52 | 1.093039 |
| C23 | C24 | 1.394813 |
| C23 | H53 | 1.093336 |
| C24 | H54 | 1.091607 |
| C25 | C26 | 1.530510 |
| C25 | H56 | 1.103816 |
| C25 | H55 | 1.102213 |
| C26 | H57 | 1.102984 |
| C26 | C27 | 1.514027 |
| C26 | C33 | 1.528194 |
| C27 | C32 | 1.398509 |
| C27 | C28 | 1.401995 |
| C28 | H58 | 1.093705 |
| C28 | C29 | 1.393475 |
| C29 | C30 | 1.395922 |
| C29 | H59 | 1.093271 |
| C30 | C31 | 1.393718 |
| C30 | H60 | 1.092864 |
| C31 | C32 | 1.395183 |
| C31 | H61 | 1.093222 |
| C32 | H62 | 1.093793 |
| C33 | H65 | 1.100460 |
| C33 | H63 | 1.102127 |
| C33 | H64 | 1.101559 |
Solvation input
| CPCM Dielectric | -0.00912175718990Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1276.11017094361387 | Eh |
| Nuclear Repulsion | 3348.32840238170274 | Eh |
| Electronic Energy | -4624.42936220918909 | Eh |
| One Electron Energy | -8386.68549329291636 | Eh |
| Two Electron Energy | 3762.25613108372727 | Eh |
| Potential Energy | -2537.95930237200173 | Eh |
| Kinetic Energy | 1261.84913142838786 | Eh |
| Virial Ratio | 2.01130169935536 |
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 | -1276.11017094 | Eh |
| CPCM Dielectric | -0.00912176 | Eh |
| Nuclear Repulsion | 3348.32840238 | Eh |
| Zero point vibrational energy | 0.5854507 | Eh |
| <S^2> | 0.805 | (expected value: 0.75) |
Report data
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