GENERAL INFO
| Title: | /TSprop-Rp1-2/TSprop-Rp1-2-opt TSprop_Rp1_2_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5871 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C42H47 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.105259 |
| C2 | C77 | 1.534852 |
| C2 | H3 | 1.102122 |
| C2 | C6 | 1.519590 |
| H4 | C5 | 1.090603 |
| C5 | C11 | 1.403057 |
| C5 | C10 | 1.394686 |
| C6 | C11 | 1.498914 |
| C6 | H7 | 1.282228 |
| C6 | C14 | 1.527239 |
| H8 | C10 | 1.093313 |
| H9 | C15 | 1.102142 |
| C10 | C17 | 1.393025 |
| C11 | C18 | 1.406384 |
| H12 | C16 | 1.093006 |
| H13 | C14 | 1.101539 |
| C14 | H24 | 1.101134 |
| C14 | C15 | 1.536374 |
| C15 | C20 | 1.534689 |
| C15 | C21 | 1.511919 |
| C16 | C22 | 1.392020 |
| C16 | C21 | 1.400520 |
| C17 | C23 | 1.396164 |
| C17 | H25 | 1.092848 |
| C18 | C23 | 1.390089 |
| C18 | H26 | 1.091920 |
| H19 | C22 | 1.093012 |
| C20 | H34 | 1.104057 |
| C20 | H35 | 1.103762 |
| C20 | C62 | 1.531192 |
| C21 | C27 | 1.398325 |
| C22 | C28 | 1.395887 |
| C23 | H29 | 1.093494 |
| C27 | C30 | 1.395268 |
| C27 | H31 | 1.094451 |
| C28 | C30 | 1.393227 |
| C28 | H32 | 1.092919 |
| C30 | H33 | 1.093200 |
| C36 | C37 | 1.507267 |
| C36 | H52 | 1.096551 |
| C36 | H51 | 1.098255 |
| C37 | H49 | 1.102129 |
| C37 | C50 | 1.537197 |
| C37 | C38 | 1.513201 |
| C38 | C39 | 1.400420 |
| C38 | C47 | 1.399010 |
| C39 | H46 | 1.093505 |
| C39 | C40 | 1.394366 |
| C40 | H41 | 1.093214 |
| C40 | C42 | 1.395305 |
| C42 | C44 | 1.394422 |
| C42 | H43 | 1.092864 |
| C44 | C47 | 1.394296 |
| C44 | H45 | 1.093349 |
| C47 | H48 | 1.094140 |
| C50 | H87 | 1.100936 |
| C50 | H89 | 1.101793 |
| C50 | H88 | 1.101664 |
| H53 | C54 | 1.093154 |
| C54 | C56 | 1.393838 |
| C54 | C58 | 1.395269 |
| H55 | C56 | 1.093276 |
| C56 | C59 | 1.401350 |
| H57 | C58 | 1.092746 |
| C58 | C60 | 1.393750 |
| C59 | C62 | 1.512723 |
| C59 | C63 | 1.399568 |
| C60 | H64 | 1.093063 |
| C60 | C63 | 1.394837 |
| C61 | H86 | 1.102024 |
| C61 | C62 | 1.529833 |
| C61 | H84 | 1.100561 |
| C61 | H85 | 1.101765 |
| C62 | H65 | 1.101625 |
| C63 | H66 | 1.094577 |
| H67 | C68 | 1.093196 |
| C68 | C72 | 1.396251 |
| C68 | C70 | 1.392783 |
| H69 | C70 | 1.093494 |
| C70 | C74 | 1.401826 |
| H71 | C72 | 1.092871 |
| C72 | C75 | 1.393330 |
| H73 | C76 | 1.100247 |
| C74 | C77 | 1.513713 |
| C74 | C78 | 1.397857 |
| C75 | C78 | 1.395381 |
| C75 | H80 | 1.093251 |
| C76 | C77 | 1.530173 |
| C76 | H79 | 1.101511 |
| C76 | H81 | 1.102179 |
| C77 | H82 | 1.101428 |
| C78 | H83 | 1.092434 |
Solvation input
| CPCM Dielectric | -0.01174988013203Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1625.62844342588937 | Eh |
| Nuclear Repulsion | 5084.72816296748806 | Eh |
| Electronic Energy | -6710.34501623181131 | Eh |
| One Electron Energy | -12322.08327694584295 | Eh |
| Two Electron Energy | 5611.73826071403164 | Eh |
| Potential Energy | -3232.99171864832624 | Eh |
| Kinetic Energy | 1607.36327522243664 | Eh |
| Virial Ratio | 2.01136343506475 |
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 | -1625.62844343 | Eh |
| CPCM Dielectric | -0.01174988 | Eh |
| Nuclear Repulsion | 5084.72816297 | Eh |
| Zero point vibrational energy | 0.77136612 | Eh |
| <S^2> | 0.761 | (expected value: 0.75) |
Report data
This HTML file
