GENERAL INFO
| Title: | /TSscis-Rtb4-2-2-2/TSscis-Rtb4-2-2-2-sp TSscis_Rtb4_2_2_2_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5852 |
| 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 | C2 | 1.526114 |
| C1 | H68 | 1.100491 |
| C1 | H67 | 1.100496 |
| C1 | H66 | 1.101779 |
| C2 | H34 | 1.102665 |
| C2 | C3 | 1.511059 |
| C2 | C9 | 1.544578 |
| C3 | C4 | 1.399349 |
| C3 | C8 | 1.401581 |
| C4 | C5 | 1.395266 |
| C4 | H35 | 1.094237 |
| C5 | C6 | 1.393843 |
| C5 | H36 | 1.093199 |
| C6 | H37 | 1.092905 |
| C6 | C7 | 1.395677 |
| C7 | C8 | 1.393262 |
| C7 | H38 | 1.093338 |
| C8 | H39 | 1.092670 |
| C9 | H40 | 1.103166 |
| C9 | C10 | 1.503682 |
| C9 | H41 | 1.101669 |
| C10 | C11 | 1.467211 |
| C10 | C17 | 1.371233 |
| C11 | C16 | 1.410833 |
| C11 | C12 | 1.411125 |
| C12 | C13 | 1.391917 |
| C12 | H42 | 1.091220 |
| C13 | H43 | 1.093205 |
| C13 | C14 | 1.394124 |
| C14 | C15 | 1.397242 |
| C14 | H44 | 1.092730 |
| C15 | H45 | 1.092991 |
| C15 | C16 | 1.387684 |
| C16 | H46 | 1.090673 |
| C17 | H48 | 1.091099 |
| C17 | H47 | 1.091275 |
| C18 | H49 | 1.094110 |
| C18 | C19 | 1.437916 |
| C18 | C25 | 1.498712 |
| C19 | C24 | 1.413885 |
| C19 | C20 | 1.413898 |
| C20 | C21 | 1.389955 |
| C20 | H50 | 1.092776 |
| C21 | H51 | 1.093399 |
| C21 | C22 | 1.397370 |
| C22 | H52 | 1.092618 |
| C22 | C23 | 1.397320 |
| C23 | H53 | 1.092987 |
| C23 | C24 | 1.387701 |
| C24 | H54 | 1.093338 |
| C25 | H56 | 1.107830 |
| C25 | H55 | 1.105055 |
| C25 | C26 | 1.537400 |
| C26 | H57 | 1.103650 |
| C26 | C27 | 1.513431 |
| C26 | C33 | 1.526616 |
| C27 | C32 | 1.399079 |
| C27 | C28 | 1.402270 |
| C28 | H58 | 1.093557 |
| C28 | C29 | 1.393122 |
| C29 | C30 | 1.395815 |
| C29 | H59 | 1.093033 |
| C30 | H60 | 1.093015 |
| C30 | C31 | 1.393568 |
| C31 | C32 | 1.395465 |
| C31 | H61 | 1.093041 |
| C32 | H62 | 1.093953 |
| C33 | H65 | 1.101486 |
| C33 | H63 | 1.101098 |
| C33 | H64 | 1.100323 |
Solvation input
| CPCM Dielectric | -0.01016528779859Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1270.42702233885097 | Eh |
| Nuclear Repulsion | 3280.62201931531899 | Eh |
| Electronic Energy | -4551.12557415736774 | Eh |
| One Electron Energy | -8249.91039829213332 | Eh |
| Two Electron Energy | 3698.78482413476604 | Eh |
| Potential Energy | -2539.90313425137902 | Eh |
| Kinetic Energy | 1269.47611191252827 | Eh |
| Virial Ratio | 2.00074905736106 |
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 | -1270.42702234 | Eh |
| CPCM Dielectric | -0.01016529 | Eh |
| Nuclear Repulsion | 3280.62201932 | Eh |
| <S^2> | 3.053 | (expected value: 0.75) |
Report data
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