GENERAL INFO
| Title: | /TSprop-Rsb1-2/TSprop-Rsb1-2-opt TSprop_Rsb1_2_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5867 |
| 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 | C2 | 1.106347 |
| C2 | H3 | 1.102465 |
| C2 | C6 | 1.517276 |
| C2 | C74 | 1.535466 |
| H4 | C5 | 1.092125 |
| C5 | C10 | 1.388825 |
| C5 | C11 | 1.407633 |
| C6 | C11 | 1.486413 |
| C6 | H7 | 1.377720 |
| C6 | C14 | 1.522634 |
| H8 | C10 | 1.093043 |
| H9 | C15 | 1.101594 |
| C10 | C17 | 1.395779 |
| C11 | C18 | 1.405799 |
| H12 | C16 | 1.094472 |
| H13 | C14 | 1.101910 |
| C14 | H24 | 1.101626 |
| C14 | C15 | 1.539709 |
| C15 | C20 | 1.534017 |
| C15 | C21 | 1.511834 |
| C16 | C21 | 1.398335 |
| C16 | C22 | 1.395106 |
| C17 | H25 | 1.092738 |
| C17 | C23 | 1.393646 |
| C18 | H26 | 1.090399 |
| C18 | C23 | 1.392890 |
| H19 | C22 | 1.093150 |
| C20 | H34 | 1.103990 |
| C20 | H35 | 1.103975 |
| C20 | C59 | 1.531166 |
| C21 | C27 | 1.400157 |
| C22 | C28 | 1.393286 |
| C23 | H29 | 1.093322 |
| C27 | H31 | 1.092854 |
| C27 | C30 | 1.392102 |
| C28 | H32 | 1.092896 |
| C28 | C30 | 1.395729 |
| C30 | H33 | 1.093034 |
| C36 | H49 | 1.096045 |
| C36 | C37 | 1.465069 |
| C36 | C48 | 1.502420 |
| C36 | H7 | 1.376877 |
| C37 | C46 | 1.407540 |
| C37 | C38 | 1.409851 |
| C38 | H45 | 1.093963 |
| C38 | C39 | 1.388992 |
| C39 | H40 | 1.093244 |
| C39 | C41 | 1.397998 |
| C41 | H42 | 1.092736 |
| C41 | C43 | 1.395062 |
| C43 | H44 | 1.093395 |
| C43 | C46 | 1.392162 |
| C46 | H47 | 1.092225 |
| C48 | H85 | 1.101785 |
| C48 | H86 | 1.099213 |
| C48 | H84 | 1.105191 |
| H50 | C51 | 1.093026 |
| C51 | C53 | 1.394725 |
| C51 | C55 | 1.393662 |
| H52 | C53 | 1.094617 |
| C53 | C56 | 1.399285 |
| H54 | C55 | 1.092743 |
| C55 | C57 | 1.395216 |
| C56 | C59 | 1.513535 |
| C56 | C60 | 1.401346 |
| C57 | H61 | 1.093156 |
| C57 | C60 | 1.393835 |
| C58 | H83 | 1.100392 |
| C58 | H81 | 1.101674 |
| C58 | C59 | 1.530409 |
| C58 | H82 | 1.101935 |
| C59 | H62 | 1.103207 |
| C60 | H63 | 1.093193 |
| H64 | C65 | 1.093108 |
| C65 | C67 | 1.392949 |
| C65 | C69 | 1.396309 |
| H66 | C67 | 1.093678 |
| C67 | C71 | 1.401949 |
| H68 | C69 | 1.092814 |
| C69 | C72 | 1.393445 |
| H70 | C73 | 1.100147 |
| C71 | C74 | 1.512679 |
| C71 | C75 | 1.397873 |
| C72 | H77 | 1.093176 |
| C72 | C75 | 1.395264 |
| C73 | H76 | 1.101530 |
| C73 | C74 | 1.529722 |
| C73 | H78 | 1.102034 |
| C74 | H79 | 1.100904 |
| C75 | H80 | 1.092131 |
Solvation input
| CPCM Dielectric | -0.01167074046923Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1586.40226595764034 | Eh |
| Nuclear Repulsion | 4902.88678810547935 | Eh |
| Electronic Energy | -6489.27723615213472 | Eh |
| One Electron Energy | -11906.90555566950206 | Eh |
| Two Electron Energy | 5417.62831951736734 | Eh |
| Potential Energy | -3155.03418354499490 | Eh |
| Kinetic Energy | 1568.63191758735456 | Eh |
| Virial Ratio | 2.01132856482840 |
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 | -1586.40226596 | Eh |
| CPCM Dielectric | -0.01167074 | Eh |
| Nuclear Repulsion | 4902.88678811 | Eh |
| Zero point vibrational energy | 0.74298088 | Eh |
| <S^2> | 0.771 | (expected value: 0.75) |
Report data
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