GENERAL INFO
| Title: | /Rtb4-1/Rtb4-1-opt Rtb4_1_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5897 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C33H35 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H66 | 1.105941 |
| C1 | H68 | 1.103492 |
| C1 | H67 | 1.098376 |
| C1 | C2 | 1.494344 |
| C2 | C9 | 1.497615 |
| C2 | C3 | 1.429734 |
| C3 | C4 | 1.423301 |
| C3 | C8 | 1.422705 |
| C4 | H34 | 1.091363 |
| C4 | C5 | 1.387092 |
| C5 | H35 | 1.093261 |
| C5 | C6 | 1.398950 |
| C6 | C7 | 1.398676 |
| C6 | H36 | 1.092508 |
| C7 | C8 | 1.387425 |
| C7 | H37 | 1.093353 |
| C8 | H38 | 1.091224 |
| C9 | C10 | 1.544291 |
| C9 | H39 | 1.103825 |
| C9 | H40 | 1.102527 |
| C10 | C17 | 1.528442 |
| C10 | H41 | 1.102163 |
| C10 | C11 | 1.512378 |
| C11 | C16 | 1.398644 |
| C11 | C12 | 1.400766 |
| C12 | H42 | 1.093548 |
| C12 | C13 | 1.393159 |
| C13 | C14 | 1.395362 |
| C13 | H43 | 1.093134 |
| C14 | H44 | 1.092888 |
| C14 | C15 | 1.393979 |
| C15 | H45 | 1.093136 |
| C15 | C16 | 1.394979 |
| C16 | H46 | 1.093600 |
| C17 | H47 | 1.103968 |
| C17 | H48 | 1.104036 |
| C17 | C18 | 1.530263 |
| C18 | C25 | 1.529441 |
| C18 | C19 | 1.512351 |
| C18 | H49 | 1.101592 |
| C19 | C20 | 1.399268 |
| C19 | C24 | 1.401328 |
| C20 | C21 | 1.395234 |
| C20 | H50 | 1.093127 |
| C21 | C22 | 1.393833 |
| C21 | H51 | 1.093184 |
| C22 | C23 | 1.395608 |
| C22 | H52 | 1.092978 |
| C23 | H53 | 1.093234 |
| C23 | C24 | 1.393558 |
| C24 | H54 | 1.093997 |
| C25 | C26 | 1.532639 |
| C25 | H56 | 1.104060 |
| C25 | H55 | 1.104395 |
| C26 | C27 | 1.514582 |
| C26 | H57 | 1.103362 |
| C26 | C33 | 1.527719 |
| C27 | C32 | 1.401648 |
| C27 | C28 | 1.398625 |
| C28 | C29 | 1.395350 |
| C28 | H58 | 1.093787 |
| C29 | H59 | 1.093184 |
| C29 | C30 | 1.393591 |
| C30 | H60 | 1.092866 |
| C30 | C31 | 1.395559 |
| C31 | C32 | 1.393006 |
| C31 | H61 | 1.093158 |
| C32 | H62 | 1.093689 |
| C33 | H64 | 1.101633 |
| C33 | H63 | 1.101996 |
| C33 | H65 | 1.100479 |
Solvation input
| CPCM Dielectric | -0.00964811595388Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1276.15832092042115 | Eh |
| Nuclear Repulsion | 3308.10706199228935 | Eh |
| Electronic Energy | -4584.25567671929730 | Eh |
| One Electron Energy | -8306.67698638267393 | Eh |
| Two Electron Energy | 3722.42130966337663 | Eh |
| Potential Energy | -2538.13390786702348 | Eh |
| Kinetic Energy | 1261.97558694660211 | Eh |
| Virial Ratio | 2.01123851690993 |
IR spectrum / Vibrational frequencies
Selected frequency :
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 | -1276.15832092 | Eh |
| CPCM Dielectric | -0.00964812 | Eh |
| Nuclear Repulsion | 3308.10706199 | Eh |
| Zero point vibrational energy | 0.58851734 | Eh |
| <S^2> | 0.785 | (expected value: 0.75) |
Report data
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