GENERAL INFO
| Title: | /TSprop-Rp1-1/TSprop-Rp1-1-sp TSprop_Rp1_1_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5872 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C42H47 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C3 | 1.103457 |
| H2 | C3 | 1.100713 |
| C3 | C7 | 1.514077 |
| C3 | H4 | 1.099587 |
| H5 | C6 | 1.092539 |
| C6 | C12 | 1.405817 |
| C6 | C11 | 1.390149 |
| C7 | H8 | 1.244024 |
| C7 | C12 | 1.495972 |
| C7 | C15 | 1.525572 |
| H9 | C11 | 1.093143 |
| H10 | C16 | 1.102166 |
| C11 | C18 | 1.396495 |
| C12 | C19 | 1.402686 |
| H13 | C17 | 1.093591 |
| H14 | C15 | 1.100568 |
| C15 | H25 | 1.102963 |
| C15 | C16 | 1.538908 |
| C16 | C22 | 1.512228 |
| C16 | C21 | 1.534784 |
| C17 | C23 | 1.394339 |
| C17 | C22 | 1.397887 |
| C18 | H26 | 1.092834 |
| C18 | C24 | 1.392756 |
| C19 | C24 | 1.394825 |
| C19 | H27 | 1.091367 |
| H20 | C23 | 1.093114 |
| C21 | C64 | 1.533190 |
| C21 | H35 | 1.103525 |
| C21 | H36 | 1.104382 |
| C22 | C28 | 1.400937 |
| C23 | C29 | 1.393964 |
| C24 | H30 | 1.093358 |
| C28 | C31 | 1.392898 |
| C28 | H32 | 1.093811 |
| C29 | C31 | 1.395316 |
| C29 | H33 | 1.092956 |
| C31 | H34 | 1.093346 |
| C37 | H53 | 1.097505 |
| C37 | H52 | 1.097831 |
| C37 | C38 | 1.505612 |
| C38 | C51 | 1.537838 |
| C38 | C39 | 1.515256 |
| C38 | H50 | 1.103811 |
| C39 | C40 | 1.399325 |
| C39 | C48 | 1.400610 |
| C40 | C41 | 1.395169 |
| C40 | H47 | 1.094175 |
| C41 | C43 | 1.393941 |
| C41 | H42 | 1.093266 |
| C43 | C45 | 1.395224 |
| C43 | H44 | 1.092658 |
| C45 | H46 | 1.093127 |
| C45 | C48 | 1.393650 |
| C48 | H49 | 1.093456 |
| C51 | H89 | 1.101352 |
| C51 | H88 | 1.100967 |
| C51 | H87 | 1.101524 |
| H54 | C55 | 1.093092 |
| C55 | C57 | 1.391875 |
| C55 | C59 | 1.396082 |
| H56 | C57 | 1.093269 |
| C57 | C61 | 1.400274 |
| H58 | C59 | 1.092951 |
| C59 | C62 | 1.392842 |
| H60 | C63 | 1.104230 |
| C61 | C64 | 1.511084 |
| C61 | C65 | 1.397559 |
| C62 | C65 | 1.395017 |
| C62 | H66 | 1.093269 |
| C63 | C64 | 1.532553 |
| C63 | C80 | 1.536239 |
| C63 | H67 | 1.103530 |
| C64 | H68 | 1.101624 |
| C65 | H69 | 1.093472 |
| H70 | C71 | 1.093294 |
| C71 | C75 | 1.395275 |
| C71 | C73 | 1.392855 |
| H72 | C73 | 1.093894 |
| C73 | C77 | 1.400933 |
| H74 | C75 | 1.092968 |
| C75 | C78 | 1.393773 |
| H76 | C79 | 1.101851 |
| C77 | C81 | 1.397689 |
| C77 | C80 | 1.515383 |
| C78 | C81 | 1.394128 |
| C78 | H83 | 1.093118 |
| C79 | C80 | 1.530128 |
| C79 | H82 | 1.101855 |
| C79 | H84 | 1.100649 |
| C80 | H85 | 1.103714 |
| C81 | H86 | 1.093273 |
Solvation input
| CPCM Dielectric | -0.01365895106079Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1618.31116929243308 | Eh |
| Nuclear Repulsion | 4981.61215249834277 | Eh |
| Electronic Energy | -6599.90966283971466 | Eh |
| One Electron Energy | -12114.47011256638143 | Eh |
| Two Electron Energy | 5514.56044972666677 | Eh |
| Potential Energy | -3235.16679271713701 | Eh |
| Kinetic Energy | 1616.85562342470394 | Eh |
| Virial Ratio | 2.00090023243055 |
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 | -1618.31116929 | Eh |
| CPCM Dielectric | -0.01365895 | Eh |
| Nuclear Repulsion | 4981.6121525 | Eh |
| <S^2> | 2.598 | (expected value: 0.75) |
Report data
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