TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.085 | 2.775 eV |
| ▸ | S2 | A' | 0.006 | 3.220 eV |
| ▸ | S3 | A' | 1.361 | 3.713 eV |
| ▸ | S4 | A' | 0.049 | 3.727 eV |
| ▸ | S5 | A" | 0.000 | 3.852 eV |
| ▸ | S6 | A' | 1.580 | 3.888 eV |
| ▸ | S7 | A' | 0.002 | 4.039 eV |
| ▸ | S8 | A' | 0.092 | 4.122 eV |
| ▸ | S9 | A' | 0.285 | 4.442 eV |
| ▸ | S10 | A' | 1.149 | 4.572 eV |
| ▸ | S11 | A' | 0.011 | 4.849 eV |
| ▸ | S12 | A' | 1.023 | 4.914 eV |
| ▸ | S13 | A' | 0.051 | 4.976 eV |
| ▸ | S14 | A' | 0.077 | 5.133 eV |
| ▸ | S15 | A' | 0.103 | 5.186 eV |
| ▸ | S16 | A' | 0.375 | 5.259 eV |
| ▸ | S17 | A' | 0.452 | 5.393 eV |
| ▸ | S18 | A' | 0.185 | 5.485 eV |
| ▸ | S19 | A' | 0.422 | 5.510 eV |
| ▸ | S20 | A" | 0.000 | 5.513 eV |
| ▸ | S21 | A' | 0.049 | 5.524 eV |
| ▸ | S22 | A' | 0.271 | 5.576 eV |
| ▸ | S23 | A' | 0.428 | 5.611 eV |
| ▸ | S24 | A' | 0.056 | 5.780 eV |
| ▸ | S25 | A' | 0.038 | 5.832 eV |
| ▸ | S26 | A' | 0.020 | 5.895 eV |
| ▸ | S27 | A' | 0.145 | 6.027 eV |
| ▸ | S28 | A" | 0.000 | 6.067 eV |
| ▸ | S29 | A' | 0.033 | 6.117 eV |
| ▸ | S30 | A" | 0.000 | 6.132 eV |
| ▸ | S31 | A' | 0.011 | 6.164 eV |
| ▸ | S32 | A' | 0.030 | 6.213 eV |
| ▸ | S33 | A" | 0.000 | 6.215 eV |
| ▸ | S34 | A' | 0.024 | 6.298 eV |
| ▸ | S35 | A' | 0.079 | 6.302 eV |
| ▸ | S36 | A" | 0.000 | 6.364 eV |
| ▸ | S37 | A' | 0.016 | 6.377 eV |
| ▸ | S38 | A' | 0.033 | 6.435 eV |
| ▸ | S39 | A" | 0.000 | 6.435 eV |
| ▸ | S40 | A" | 0.000 | 6.466 eV |
| ▸ | S41 | A' | 0.035 | 6.493 eV |
| ▸ | S42 | A' | 0.025 | 6.544 eV |
| ▸ | S43 | A" | 0.000 | 6.552 eV |
| ▸ | S44 | A" | 0.000 | 6.574 eV |
| ▸ | S45 | A" | 0.000 | 6.583 eV |
| ▸ | S46 | A' | 0.051 | 6.619 eV |
| ▸ | S47 | A' | 0.007 | 6.652 eV |
| ▸ | S48 | A" | 0.000 | 6.697 eV |
| ▸ | S49 | A' | 0.044 | 6.714 eV |
| ▸ | S50 | A' | 0.011 | 6.777 eV |
| ▸ | S51 | A' | 0.001 | 6.817 eV |
| ▸ | S52 | A" | 0.000 | 6.826 eV |
| ▸ | S53 | A' | 0.014 | 6.848 eV |
| ▸ | S54 | A" | 0.000 | 6.866 eV |
| ▸ | S55 | A' | 0.012 | 6.888 eV |
| ▸ | S56 | A' | 0.026 | 6.907 eV |
| ▸ | S57 | A" | 0.000 | 6.915 eV |
| ▸ | S58 | A' | 0.217 | 6.922 eV |
| ▸ | S59 | A" | 0.000 | 6.945 eV |
| ▸ | S60 | A' | 0.024 | 6.975 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37616.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:27:12
Added 2026-09-14 09:09:26
Legacy ID None
System
Full Name Octacyclo[16.16.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,33}.0^{22,31}.0^{24,29}]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one
Short Name octaphenone
PubChem CID 87342154
Formula C34H20O
Mass 444.5 u
Point Group Cs
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2062 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix