TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.006 | 3.277 eV |
| ▸ | S2 | B2 | 1.004 | 3.282 eV |
| ▸ | S3 | A1 | 0.073 | 3.719 eV |
| ▸ | S4 | B2 | 0.039 | 4.094 eV |
| ▸ | S5 | B2 | 1.977 | 4.124 eV |
| ▸ | S6 | B2 | 0.003 | 4.468 eV |
| ▸ | S7 | A1 | 0.001 | 4.526 eV |
| ▸ | S8 | A1 | 0.036 | 4.703 eV |
| ▸ | S9 | B2 | 0.299 | 4.775 eV |
| ▸ | S10 | A1 | 0.003 | 4.821 eV |
| ▸ | S11 | B2 | 0.052 | 4.912 eV |
| ▸ | S12 | B2 | 0.017 | 5.041 eV |
| ▸ | S13 | A1 | 0.105 | 5.123 eV |
| ▸ | S14 | A1 | 0.242 | 5.222 eV |
| ▸ | S15 | B2 | 2.285 | 5.314 eV |
| ▸ | S16 | A1 | 0.018 | 5.463 eV |
| ▸ | S17 | B2 | 0.249 | 5.649 eV |
| ▸ | S18 | A1 | 0.019 | 5.650 eV |
| ▸ | S19 | B2 | 0.002 | 5.750 eV |
| ▸ | S20 | A1 | 0.001 | 5.811 eV |
| ▸ | S21 | B2 | 0.014 | 5.914 eV |
| ▸ | S22 | A1 | 0.123 | 5.939 eV |
| ▸ | S23 | B2 | 0.008 | 5.952 eV |
| ▸ | S24 | A1 | 0.965 | 6.074 eV |
| ▸ | S25 | B2 | 0.231 | 6.239 eV |
| ▸ | S26 | A1 | 0.000 | 6.257 eV |
| ▸ | S27 | B1 | 0.000 | 6.267 eV |
| ▸ | S28 | B2 | 0.031 | 6.359 eV |
| ▸ | S29 | B1 | 0.000 | 6.369 eV |
| ▸ | S30 | A1 | 0.000 | 6.391 eV |
| ▸ | S31 | B2 | 0.027 | 6.397 eV |
| ▸ | S32 | B2 | 0.075 | 6.465 eV |
| ▸ | S33 | A2 | 0.000 | 6.482 eV |
| ▸ | S34 | A1 | 0.085 | 6.485 eV |
| ▸ | S35 | A1 | 0.000 | 6.559 eV |
| ▸ | S36 | B2 | 0.222 | 6.567 eV |
| ▸ | S37 | A2 | 0.000 | 6.578 eV |
| ▸ | S38 | B1 | 0.000 | 6.629 eV |
| ▸ | S39 | A2 | 0.000 | 6.641 eV |
| ▸ | S40 | B2 | 0.012 | 6.651 eV |
| ▸ | S41 | A1 | 0.003 | 6.702 eV |
| ▸ | S42 | B1 | 0.000 | 6.709 eV |
| ▸ | S43 | A2 | 0.000 | 6.713 eV |
| ▸ | S44 | A1 | 0.000 | 6.730 eV |
| ▸ | S45 | B1 | 0.000 | 6.811 eV |
| ▸ | S46 | B2 | 0.185 | 6.811 eV |
| ▸ | S47 | A1 | 0.080 | 6.892 eV |
| ▸ | S48 | B1 | 0.000 | 6.901 eV |
| ▸ | S49 | A1 | 0.001 | 6.930 eV |
| ▸ | S50 | B2 | 0.017 | 6.952 eV |
| ▸ | S51 | A1 | 0.090 | 6.959 eV |
| ▸ | S52 | A2 | 0.000 | 6.969 eV |
| ▸ | S53 | A2 | 0.000 | 6.985 eV |
| ▸ | S54 | B1 | 0.002 | 7.066 eV |
| ▸ | S55 | B2 | 0.013 | 7.072 eV |
| ▸ | S56 | A2 | 0.000 | 7.196 eV |
| ▸ | S57 | B2 | 0.053 | 7.210 eV |
| ▸ | S58 | A1 | 0.112 | 7.224 eV |
| ▸ | S59 | A2 | 0.000 | 7.233 eV |
| ▸ | S60 | A1 | 0.092 | 7.262 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33463.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:26:24
Added 2026-09-14 08:45:34
Legacy ID None
System
Full Name Benzo[xyz]heptaphene
Short Name benzo(xyz)heptaphene
PubChem CID 9104
Formula C32H18
Mass 402.5 u
Point Group C2v
Orientation yz
Aliases octacyclo[14.14.2.0^{2,11}.0^{4,9}.0^{13,31}.0^{18,27}.0^{20,25}.0^{28,32}]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2011 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix