GENERAL INFO
| Title: | /TSprop-Rsb1-1/TSprop-Rsb1-1-sp TSprop_Rsb1_1_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5868 |
| 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 | C3 | 1.103773 |
| H2 | C3 | 1.100348 |
| C3 | C7 | 1.508464 |
| C3 | H4 | 1.101321 |
| H5 | C6 | 1.091268 |
| C6 | C12 | 1.405063 |
| C6 | C11 | 1.393419 |
| C7 | H8 | 1.339044 |
| C7 | C12 | 1.481564 |
| C7 | C15 | 1.517217 |
| H9 | C11 | 1.093245 |
| H10 | C16 | 1.102305 |
| C11 | C18 | 1.394116 |
| C12 | C19 | 1.408994 |
| H13 | C17 | 1.093169 |
| H14 | C15 | 1.100909 |
| C15 | H25 | 1.102011 |
| C15 | C16 | 1.539176 |
| C16 | C22 | 1.511459 |
| C16 | C21 | 1.532987 |
| C17 | C23 | 1.392086 |
| C17 | C22 | 1.400917 |
| C18 | C24 | 1.396947 |
| C18 | H26 | 1.092758 |
| C19 | H27 | 1.093337 |
| C19 | C24 | 1.389791 |
| H20 | C23 | 1.093077 |
| C21 | H36 | 1.101066 |
| C21 | C61 | 1.531657 |
| C21 | H35 | 1.103945 |
| C22 | C28 | 1.398106 |
| C23 | C29 | 1.395780 |
| C24 | H30 | 1.093349 |
| C28 | H32 | 1.094278 |
| C28 | C31 | 1.395346 |
| C29 | H33 | 1.092894 |
| C29 | C31 | 1.393273 |
| C31 | H34 | 1.093172 |
| C37 | H50 | 1.099368 |
| C37 | C39 | 1.463555 |
| C37 | H8 | 1.361619 |
| C37 | C38 | 1.504089 |
| C38 | H84 | 1.100595 |
| C38 | H86 | 1.104498 |
| C38 | H85 | 1.100558 |
| C39 | C48 | 1.409916 |
| C39 | C40 | 1.411709 |
| C40 | H47 | 1.093678 |
| C40 | C41 | 1.389660 |
| C41 | H42 | 1.092927 |
| C41 | C43 | 1.398035 |
| C43 | H44 | 1.092526 |
| C43 | C45 | 1.395872 |
| C45 | H46 | 1.093368 |
| C45 | C48 | 1.392513 |
| C48 | H49 | 1.092221 |
| H51 | C52 | 1.093305 |
| C52 | C56 | 1.395933 |
| C52 | C54 | 1.393551 |
| H53 | C54 | 1.093800 |
| C54 | C58 | 1.401511 |
| H55 | C56 | 1.092977 |
| C56 | C59 | 1.393713 |
| H57 | C60 | 1.104022 |
| C58 | C61 | 1.512043 |
| C58 | C62 | 1.399094 |
| C59 | H63 | 1.093206 |
| C59 | C62 | 1.394984 |
| C60 | C77 | 1.536919 |
| C60 | H64 | 1.104130 |
| C60 | C61 | 1.532110 |
| C61 | H65 | 1.100856 |
| C62 | H66 | 1.093049 |
| H67 | C68 | 1.093233 |
| C68 | C72 | 1.396063 |
| C68 | C70 | 1.393209 |
| H69 | C70 | 1.093650 |
| C70 | C74 | 1.401887 |
| H71 | C72 | 1.092855 |
| C72 | C75 | 1.393735 |
| H73 | C76 | 1.101579 |
| C74 | C78 | 1.399391 |
| C74 | C77 | 1.514280 |
| C75 | H80 | 1.093317 |
| C75 | C78 | 1.395497 |
| C76 | C77 | 1.527719 |
| C76 | H79 | 1.100471 |
| C76 | H81 | 1.101373 |
| C77 | H82 | 1.102471 |
| C78 | H83 | 1.094109 |
Solvation input
| CPCM Dielectric | -0.01258229010319Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1579.28464296819948 | Eh |
| Nuclear Repulsion | 4859.04784439592277 | Eh |
| Electronic Energy | -6438.31990507401861 | Eh |
| One Electron Energy | -11817.22005982466362 | Eh |
| Two Electron Energy | 5378.90015475064502 | Eh |
| Potential Energy | -3157.31078167772375 | Eh |
| Kinetic Energy | 1578.02613870952450 | Eh |
| Virial Ratio | 2.00079751800544 |
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 | -1579.28464297 | Eh |
| CPCM Dielectric | -0.01258229 | Eh |
| Nuclear Repulsion | 4859.0478444 | Eh |
| <S^2> | 3.115 | (expected value: 0.75) |
Report data
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