GENERAL INFO
| Title: | /TSprop-Rsb1-2/TSprop-Rsb1-2-sp TSprop_Rsb1_2_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5866 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C41H45 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.106349 |
| C2 | H3 | 1.102464 |
| C2 | C6 | 1.517274 |
| C2 | C74 | 1.535462 |
| H4 | C5 | 1.092129 |
| C5 | C10 | 1.388821 |
| C5 | C11 | 1.407635 |
| C6 | C11 | 1.486404 |
| C6 | H7 | 1.377720 |
| C6 | C14 | 1.522632 |
| H8 | C10 | 1.093050 |
| H9 | C15 | 1.101591 |
| C10 | C17 | 1.395775 |
| C11 | C18 | 1.405804 |
| H12 | C16 | 1.094464 |
| H13 | C14 | 1.101922 |
| C14 | H24 | 1.101626 |
| C14 | C15 | 1.539710 |
| C15 | C20 | 1.534017 |
| C15 | C21 | 1.511836 |
| C16 | C21 | 1.398338 |
| C16 | C22 | 1.395103 |
| C17 | H25 | 1.092744 |
| C17 | C23 | 1.393642 |
| C18 | H26 | 1.090399 |
| C18 | C23 | 1.392889 |
| H19 | C22 | 1.093150 |
| C20 | H34 | 1.103994 |
| C20 | H35 | 1.103978 |
| C20 | C59 | 1.531162 |
| C21 | C27 | 1.400159 |
| C22 | C28 | 1.393293 |
| C23 | H29 | 1.093322 |
| C27 | H31 | 1.092855 |
| C27 | C30 | 1.392094 |
| C28 | H32 | 1.092893 |
| C28 | C30 | 1.395730 |
| C30 | H33 | 1.093038 |
| C36 | H49 | 1.096047 |
| C36 | C37 | 1.465063 |
| C36 | C48 | 1.502419 |
| C36 | H7 | 1.376879 |
| C37 | C46 | 1.407540 |
| C37 | C38 | 1.409850 |
| C38 | H45 | 1.093962 |
| C38 | C39 | 1.388999 |
| C39 | H40 | 1.093243 |
| C39 | C41 | 1.397994 |
| C41 | H42 | 1.092735 |
| C41 | C43 | 1.395060 |
| C43 | H44 | 1.093400 |
| C43 | C46 | 1.392157 |
| C46 | H47 | 1.092231 |
| C48 | H85 | 1.101791 |
| C48 | H86 | 1.099215 |
| C48 | H84 | 1.105189 |
| H50 | C51 | 1.093021 |
| C51 | C53 | 1.394725 |
| C51 | C55 | 1.393663 |
| H52 | C53 | 1.094618 |
| C53 | C56 | 1.399283 |
| H54 | C55 | 1.092745 |
| C55 | C57 | 1.395217 |
| C56 | C59 | 1.513533 |
| C56 | C60 | 1.401346 |
| C57 | H61 | 1.093161 |
| C57 | C60 | 1.393834 |
| C58 | H83 | 1.100396 |
| C58 | H81 | 1.101672 |
| C58 | C59 | 1.530413 |
| C58 | H82 | 1.101933 |
| C59 | H62 | 1.103214 |
| C60 | H63 | 1.093193 |
| H64 | C65 | 1.093099 |
| C65 | C67 | 1.392957 |
| C65 | C69 | 1.396312 |
| H66 | C67 | 1.093670 |
| C67 | C71 | 1.401950 |
| H68 | C69 | 1.092807 |
| C69 | C72 | 1.393449 |
| H70 | C73 | 1.100141 |
| C71 | C74 | 1.512678 |
| C71 | C75 | 1.397870 |
| C72 | H77 | 1.093182 |
| C72 | C75 | 1.395268 |
| C73 | H76 | 1.101532 |
| C73 | C74 | 1.529726 |
| C73 | H78 | 1.102040 |
| C74 | H79 | 1.100901 |
| C75 | H80 | 1.092124 |
Solvation input
| CPCM Dielectric | -0.01408825818819Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1579.26599967498532 | Eh |
| Nuclear Repulsion | 4901.70379363289430 | Eh |
| Electronic Energy | -6480.95570504969146 | Eh |
| One Electron Energy | -11902.76588522872771 | Eh |
| Two Electron Energy | 5421.81018017903625 | Eh |
| Potential Energy | -3157.04317033210100 | Eh |
| Kinetic Energy | 1577.77717065711568 | Eh |
| Virial Ratio | 2.00094362438851 |
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 | -1579.26599967 | Eh |
| CPCM Dielectric | -0.01408826 | Eh |
| Nuclear Repulsion | 4901.70379363 | Eh |
| <S^2> | 2.307 | (expected value: 0.75) |
Report data
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