GENERAL INFO
| Title: | /Rtb4-1/Rtb4-1-sp Rtb4_1_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5896 |
| 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 | H68 | 1.104339 |
| C1 | H67 | 1.105055 |
| C1 | C2 | 1.496067 |
| C1 | H66 | 1.099309 |
| C2 | C9 | 1.495219 |
| C2 | C3 | 1.428365 |
| C3 | C8 | 1.423470 |
| C3 | C4 | 1.422518 |
| C4 | H34 | 1.089848 |
| C4 | C5 | 1.386122 |
| C5 | H35 | 1.093275 |
| C5 | C6 | 1.399418 |
| C6 | H36 | 1.092536 |
| C6 | C7 | 1.398415 |
| C7 | H37 | 1.093386 |
| C7 | C8 | 1.387423 |
| C8 | H38 | 1.091225 |
| C9 | H39 | 1.104401 |
| C9 | H40 | 1.100657 |
| C9 | C10 | 1.548692 |
| C10 | C17 | 1.528508 |
| C10 | H41 | 1.103484 |
| C10 | C11 | 1.512118 |
| C11 | C12 | 1.398556 |
| C11 | C16 | 1.400465 |
| C12 | C13 | 1.393937 |
| C12 | H42 | 1.093683 |
| C13 | C14 | 1.394085 |
| C13 | H43 | 1.093027 |
| C14 | C15 | 1.394802 |
| C14 | H44 | 1.092853 |
| C15 | H45 | 1.093041 |
| C15 | C16 | 1.393329 |
| C16 | H46 | 1.093414 |
| C17 | H48 | 1.103952 |
| C17 | H47 | 1.104173 |
| C17 | C18 | 1.530506 |
| C18 | C19 | 1.512391 |
| C18 | C25 | 1.529080 |
| C18 | H49 | 1.100625 |
| C19 | C24 | 1.401102 |
| C19 | C20 | 1.399367 |
| C20 | H50 | 1.093131 |
| C20 | C21 | 1.395096 |
| C21 | C22 | 1.393938 |
| C21 | H51 | 1.093184 |
| C22 | H52 | 1.092975 |
| C22 | C23 | 1.395636 |
| C23 | H53 | 1.093271 |
| C23 | C24 | 1.393594 |
| C24 | H54 | 1.093956 |
| C25 | C26 | 1.533208 |
| C25 | H56 | 1.104000 |
| C25 | H55 | 1.104365 |
| C26 | C33 | 1.527030 |
| C26 | C27 | 1.514523 |
| C26 | H57 | 1.103360 |
| C27 | C28 | 1.398639 |
| C27 | C32 | 1.401767 |
| C28 | H58 | 1.093731 |
| C28 | C29 | 1.395293 |
| C29 | H59 | 1.093093 |
| C29 | C30 | 1.393496 |
| C30 | H60 | 1.092849 |
| C30 | C31 | 1.395606 |
| C31 | C32 | 1.393165 |
| C31 | H61 | 1.093239 |
| C32 | H62 | 1.093739 |
| C33 | H65 | 1.100475 |
| C33 | H63 | 1.101988 |
| C33 | H64 | 1.101537 |
Solvation input
| CPCM Dielectric | -0.01165550801675Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1270.46169254033612 | Eh |
| Nuclear Repulsion | 3312.10993543944187 | Eh |
| Electronic Energy | -4582.55997247176128 | Eh |
| One Electron Energy | -8313.32277392149990 | Eh |
| Two Electron Energy | 3730.76280144973862 | Eh |
| Potential Energy | -2539.46617196274019 | Eh |
| Kinetic Energy | 1269.00447942240407 | Eh |
| Virial Ratio | 2.00114831203637 |
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 | -1270.46169254 | Eh |
| CPCM Dielectric | -0.01165551 | Eh |
| Nuclear Repulsion | 3312.10993544 | Eh |
| <S^2> | 1.328 | (expected value: 0.75) |
Report data
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