GENERAL INFO
| Title: | /TSprop-Rp1-1/TSprop-Rp1-1-opt TSprop_Rp1_1_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5873 |
| 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 | C3 | 1.103453 |
| H2 | C3 | 1.100721 |
| C3 | C7 | 1.514067 |
| C3 | H4 | 1.099589 |
| H5 | C6 | 1.092537 |
| C6 | C12 | 1.405812 |
| C6 | C11 | 1.390152 |
| C7 | H8 | 1.244071 |
| C7 | C12 | 1.495974 |
| C7 | C15 | 1.525586 |
| H9 | C11 | 1.093148 |
| H10 | C16 | 1.102176 |
| C11 | C18 | 1.396491 |
| C12 | C19 | 1.402680 |
| H13 | C17 | 1.093598 |
| H14 | C15 | 1.100577 |
| C15 | H25 | 1.102970 |
| C15 | C16 | 1.538903 |
| C16 | C22 | 1.512230 |
| C16 | C21 | 1.534787 |
| C17 | C23 | 1.394340 |
| C17 | C22 | 1.397882 |
| C18 | H26 | 1.092826 |
| C18 | C24 | 1.392756 |
| C19 | C24 | 1.394831 |
| C19 | H27 | 1.091365 |
| H20 | C23 | 1.093120 |
| C21 | C64 | 1.533191 |
| C21 | H35 | 1.103516 |
| C21 | H36 | 1.104381 |
| C22 | C28 | 1.400937 |
| C23 | C29 | 1.393964 |
| C24 | H30 | 1.093359 |
| C28 | C31 | 1.392889 |
| C28 | H32 | 1.093812 |
| C29 | C31 | 1.395314 |
| C29 | H33 | 1.092954 |
| C31 | H34 | 1.093343 |
| C37 | H53 | 1.097503 |
| C37 | H52 | 1.097834 |
| C37 | C38 | 1.505598 |
| C38 | C51 | 1.537832 |
| C38 | C39 | 1.515241 |
| C38 | H50 | 1.103813 |
| C39 | C40 | 1.399324 |
| C39 | C48 | 1.400610 |
| C40 | C41 | 1.395171 |
| C40 | H47 | 1.094167 |
| C41 | C43 | 1.393936 |
| C41 | H42 | 1.093261 |
| C43 | C45 | 1.395226 |
| C43 | H44 | 1.092661 |
| C45 | H46 | 1.093126 |
| C45 | C48 | 1.393645 |
| C48 | H49 | 1.093464 |
| C51 | H89 | 1.101362 |
| C51 | H88 | 1.100967 |
| C51 | H87 | 1.101527 |
| H54 | C55 | 1.093092 |
| C55 | C57 | 1.391891 |
| C55 | C59 | 1.396075 |
| H56 | C57 | 1.093266 |
| C57 | C61 | 1.400273 |
| H58 | C59 | 1.092964 |
| C59 | C62 | 1.392849 |
| H60 | C63 | 1.104224 |
| C61 | C64 | 1.511085 |
| C61 | C65 | 1.397568 |
| C62 | C65 | 1.395025 |
| C62 | H66 | 1.093268 |
| C63 | C64 | 1.532562 |
| C63 | C80 | 1.536204 |
| C63 | H67 | 1.103525 |
| C64 | H68 | 1.101643 |
| C65 | H69 | 1.093470 |
| H70 | C71 | 1.093295 |
| C71 | C75 | 1.395278 |
| C71 | C73 | 1.392855 |
| H72 | C73 | 1.093902 |
| C73 | C77 | 1.400926 |
| H74 | C75 | 1.092966 |
| C75 | C78 | 1.393769 |
| H76 | C79 | 1.101851 |
| C77 | C81 | 1.397693 |
| C77 | C80 | 1.515384 |
| C78 | C81 | 1.394129 |
| C78 | H83 | 1.093121 |
| C79 | C80 | 1.530148 |
| C79 | H82 | 1.101851 |
| C79 | H84 | 1.100647 |
| C80 | H85 | 1.103722 |
| C81 | H86 | 1.093289 |
Solvation input
| CPCM Dielectric | -0.01130181082995Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1625.62861374700469 | Eh |
| Nuclear Repulsion | 4993.59039128301538 | Eh |
| Electronic Energy | -6619.20760880924900 | Eh |
| One Electron Energy | -12140.16800370128840 | Eh |
| Two Electron Energy | 5520.96039489203940 | Eh |
| Potential Energy | -3233.01038538794546 | Eh |
| Kinetic Energy | 1607.38177164094077 | Eh |
| Virial Ratio | 2.01135190309359 |
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 | -1625.62861375 | Eh |
| CPCM Dielectric | -0.01130181 | Eh |
| Nuclear Repulsion | 4993.59039128 | Eh |
| Zero point vibrational energy | 0.77070488 | Eh |
| <S^2> | 0.76 | (expected value: 0.75) |
Report data
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