GENERAL INFO
| Title: | /TSprop-Rsb1-1/TSprop-Rsb1-1-opt TSprop_Rsb1_1_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5869 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C41H45 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C3 | 1.103802 |
| H2 | C3 | 1.100359 |
| C3 | C7 | 1.508400 |
| C3 | H4 | 1.101299 |
| H5 | C6 | 1.091274 |
| C6 | C12 | 1.405085 |
| C6 | C11 | 1.393414 |
| C7 | H8 | 1.339088 |
| C7 | C12 | 1.481580 |
| C7 | C15 | 1.517193 |
| H9 | C11 | 1.093248 |
| H10 | C16 | 1.102323 |
| C11 | C18 | 1.394105 |
| C12 | C19 | 1.409000 |
| H13 | C17 | 1.093154 |
| H14 | C15 | 1.100889 |
| C15 | H25 | 1.102036 |
| C15 | C16 | 1.538967 |
| C16 | C22 | 1.511412 |
| C16 | C21 | 1.532981 |
| C17 | C22 | 1.400922 |
| C17 | C23 | 1.392101 |
| C18 | H26 | 1.092761 |
| C18 | C24 | 1.396945 |
| C19 | H27 | 1.093339 |
| C19 | C24 | 1.389820 |
| H20 | C23 | 1.093066 |
| C21 | H36 | 1.101114 |
| C21 | C61 | 1.531580 |
| C21 | H35 | 1.103995 |
| C22 | C28 | 1.398138 |
| C23 | C29 | 1.395778 |
| C24 | H30 | 1.093343 |
| C28 | H32 | 1.094280 |
| C28 | C31 | 1.395340 |
| C29 | H33 | 1.092898 |
| C29 | C31 | 1.393280 |
| C31 | H34 | 1.093172 |
| C37 | H50 | 1.099386 |
| C37 | C39 | 1.463567 |
| C37 | H8 | 1.361774 |
| C37 | C38 | 1.504121 |
| C38 | H84 | 1.100588 |
| C38 | H86 | 1.104488 |
| C38 | H85 | 1.100560 |
| C39 | C48 | 1.409917 |
| C39 | C40 | 1.411714 |
| C40 | H47 | 1.093673 |
| C40 | C41 | 1.389676 |
| C41 | H42 | 1.092948 |
| C41 | C43 | 1.398016 |
| C43 | H44 | 1.092523 |
| C43 | C45 | 1.395875 |
| C45 | H46 | 1.093375 |
| C45 | C48 | 1.392487 |
| C48 | H49 | 1.092223 |
| H51 | C52 | 1.093305 |
| C52 | C56 | 1.395943 |
| C52 | C54 | 1.393560 |
| H53 | C54 | 1.093790 |
| C54 | C58 | 1.401491 |
| H55 | C56 | 1.092986 |
| C56 | C59 | 1.393717 |
| H57 | C60 | 1.104006 |
| C58 | C61 | 1.512022 |
| C58 | C62 | 1.399119 |
| C59 | H63 | 1.093201 |
| C59 | C62 | 1.394963 |
| C60 | C77 | 1.536930 |
| C60 | H64 | 1.104124 |
| C60 | C61 | 1.532066 |
| C61 | H65 | 1.100904 |
| C62 | H66 | 1.093045 |
| H67 | C68 | 1.093244 |
| C68 | C72 | 1.396060 |
| C68 | C70 | 1.393207 |
| H69 | C70 | 1.093648 |
| C70 | C74 | 1.401907 |
| H71 | C72 | 1.092858 |
| C72 | C75 | 1.393732 |
| H73 | C76 | 1.101579 |
| C74 | C78 | 1.399369 |
| C74 | C77 | 1.514280 |
| C75 | H80 | 1.093316 |
| C75 | C78 | 1.395518 |
| C76 | C77 | 1.527712 |
| C76 | H79 | 1.100462 |
| C76 | H81 | 1.101368 |
| C77 | H82 | 1.102459 |
| C78 | H83 | 1.094142 |
Solvation input
| CPCM Dielectric | -0.01152060790332Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1586.41045140112192 | Eh |
| Nuclear Repulsion | 4802.56694057805271 | Eh |
| Electronic Energy | -6388.96564820921958 | Eh |
| One Electron Energy | -11706.17376789720947 | Eh |
| Two Electron Energy | 5317.20811968798989 | Eh |
| Potential Energy | -3155.01975796340639 | Eh |
| Kinetic Energy | 1568.60930656228447 | Eh |
| Virial Ratio | 2.01134836110201 |
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 | -1586.4104514 | Eh |
| CPCM Dielectric | -0.01152061 | Eh |
| Nuclear Repulsion | 4802.56694058 | Eh |
| Zero point vibrational energy | 0.74288591 | Eh |
| <S^2> | 0.771 | (expected value: 0.75) |
Report data
This HTML file
