GENERAL INFO
| Title: | /TSscis-Rtb4-2-1-3/TSscis-Rtb4-2-1-3-sp TSscis_Rtb4_2_1_3_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5854 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C33H35 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H67 | 1.103741 |
| C1 | H66 | 1.104280 |
| C1 | C2 | 1.528122 |
| C1 | C26 | 1.531472 |
| C2 | C9 | 1.537856 |
| C2 | C3 | 1.510231 |
| C2 | H34 | 1.100796 |
| C3 | C8 | 1.401189 |
| C3 | C4 | 1.399442 |
| C4 | C5 | 1.395039 |
| C4 | H35 | 1.093880 |
| C5 | C6 | 1.393910 |
| C5 | H36 | 1.093248 |
| C6 | H37 | 1.092996 |
| C6 | C7 | 1.395602 |
| C7 | H38 | 1.093256 |
| C7 | C8 | 1.393470 |
| C8 | H39 | 1.093837 |
| C9 | H41 | 1.100905 |
| C9 | H40 | 1.104066 |
| C9 | C10 | 1.503633 |
| C10 | C11 | 1.469044 |
| C10 | C17 | 1.373935 |
| C11 | C16 | 1.409239 |
| C11 | C12 | 1.409185 |
| C12 | C13 | 1.391709 |
| C12 | H42 | 1.091828 |
| C13 | H43 | 1.093013 |
| C13 | C14 | 1.394691 |
| C14 | H44 | 1.092680 |
| C14 | C15 | 1.396405 |
| C15 | C16 | 1.390285 |
| C15 | H45 | 1.093231 |
| C16 | H46 | 1.092424 |
| C17 | H47 | 1.092650 |
| C17 | H48 | 1.092077 |
| C18 | C19 | 1.443076 |
| C18 | H49 | 1.094858 |
| C18 | C25 | 1.492780 |
| C19 | C24 | 1.412698 |
| C19 | C20 | 1.412049 |
| C20 | H50 | 1.091920 |
| C20 | C21 | 1.391781 |
| C21 | C22 | 1.395954 |
| C21 | H51 | 1.093346 |
| C22 | H52 | 1.092587 |
| C22 | C23 | 1.398924 |
| C23 | H53 | 1.093237 |
| C23 | C24 | 1.388228 |
| C24 | H54 | 1.094167 |
| C25 | H68 | 1.099385 |
| C25 | H56 | 1.101891 |
| C25 | H55 | 1.106146 |
| C26 | C27 | 1.513988 |
| C26 | C33 | 1.527578 |
| C26 | H57 | 1.103644 |
| C27 | C28 | 1.401623 |
| C27 | C32 | 1.398661 |
| C28 | H58 | 1.093268 |
| C28 | C29 | 1.392691 |
| C29 | C30 | 1.395533 |
| C29 | H59 | 1.092663 |
| C30 | C31 | 1.393755 |
| C30 | H60 | 1.092960 |
| C31 | C32 | 1.395602 |
| C31 | H61 | 1.093284 |
| C32 | H62 | 1.093915 |
| C33 | H65 | 1.101984 |
| C33 | H64 | 1.100509 |
| C33 | H63 | 1.101598 |
Solvation input
| CPCM Dielectric | -0.01056851035404Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1270.42180455316247 | Eh |
| Nuclear Repulsion | 3349.22829748488311 | Eh |
| Electronic Energy | -4619.63953352769113 | Eh |
| One Electron Energy | -8387.57408716517239 | Eh |
| Two Electron Energy | 3767.93455363748126 | Eh |
| Potential Energy | -2539.62564553004722 | Eh |
| Kinetic Energy | 1269.20384097688475 | Eh |
| Virial Ratio | 2.00095962802582 |
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 | -1270.42180455 | Eh |
| CPCM Dielectric | -0.01056851 | Eh |
| Nuclear Repulsion | 3349.22829748 | Eh |
| <S^2> | 2.187 | (expected value: 0.75) |
Report data
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