TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.025 | 2.843 eV |
| ▸ | S2 | Bu | 0.330 | 3.395 eV |
| ▸ | S3 | Ag | 0.000 | 3.488 eV |
| ▸ | S4 | Bu | 0.221 | 3.581 eV |
| ▸ | S5 | Ag | 0.000 | 4.117 eV |
| ▸ | S6 | Bu | 0.429 | 4.335 eV |
| ▸ | S7 | Ag | 0.000 | 4.387 eV |
| ▸ | S8 | Bu | 0.512 | 4.648 eV |
| ▸ | S9 | Ag | 0.000 | 4.800 eV |
| ▸ | S10 | Bu | 0.114 | 4.985 eV |
| ▸ | S11 | Ag | 0.000 | 5.002 eV |
| ▸ | S12 | Ag | 0.000 | 5.115 eV |
| ▸ | S13 | Bu | 0.201 | 5.185 eV |
| ▸ | S14 | Ag | 0.000 | 5.246 eV |
| ▸ | S15 | Bu | 0.974 | 5.297 eV |
| ▸ | S16 | Ag | 0.000 | 5.576 eV |
| ▸ | S17 | Bu | 0.176 | 5.672 eV |
| ▸ | S18 | Ag | 0.000 | 5.677 eV |
| ▸ | S19 | Ag | 0.000 | 5.748 eV |
| ▸ | S20 | Au | 0.000 | 5.822 eV |
| ▸ | S21 | Ag | 0.000 | 5.875 eV |
| ▸ | S22 | Bu | 0.469 | 5.881 eV |
| ▸ | S23 | Bu | 0.036 | 5.911 eV |
| ▸ | S24 | Bg | 0.000 | 6.032 eV |
| ▸ | S25 | Ag | 0.000 | 6.094 eV |
| ▸ | S26 | Bu | 0.868 | 6.132 eV |
| ▸ | S27 | Au | 0.000 | 6.142 eV |
| ▸ | S28 | Bu | 0.227 | 6.315 eV |
| ▸ | S29 | Bg | 0.000 | 6.321 eV |
| ▸ | S30 | Bu | 0.241 | 6.401 eV |
| ▸ | S31 | Ag | 0.000 | 6.430 eV |
| ▸ | S32 | Bu | 0.336 | 6.448 eV |
| ▸ | S33 | Ag | 0.000 | 6.538 eV |
| ▸ | S34 | Bu | 1.023 | 6.643 eV |
| ▸ | S35 | Bu | 0.117 | 6.688 eV |
| ▸ | S36 | Au | 0.000 | 6.695 eV |
| ▸ | S37 | Ag | 0.000 | 6.702 eV |
| ▸ | S38 | Bu | 0.457 | 6.723 eV |
| ▸ | S39 | Ag | 0.000 | 6.764 eV |
| ▸ | S40 | Bu | 0.249 | 6.773 eV |
| ▸ | S41 | Au | 0.001 | 6.783 eV |
| ▸ | S42 | Ag | 0.000 | 6.875 eV |
| ▸ | S43 | Bu | 0.455 | 6.954 eV |
| ▸ | S44 | Au | 0.002 | 7.067 eV |
| ▸ | S45 | Ag | 0.000 | 7.075 eV |
| ▸ | S46 | Bu | 0.132 | 7.084 eV |
| ▸ | S47 | Bg | 0.000 | 7.103 eV |
| ▸ | S48 | Bg | 0.000 | 7.132 eV |
| ▸ | S49 | Ag | 0.000 | 7.190 eV |
| ▸ | S50 | Bu | 0.028 | 7.225 eV |
| ▸ | S51 | Ag | 0.000 | 7.251 eV |
| ▸ | S52 | Au | 0.000 | 7.272 eV |
| ▸ | S53 | Bg | 0.000 | 7.304 eV |
| ▸ | S54 | Bu | 0.508 | 7.361 eV |
| ▸ | S55 | Ag | 0.000 | 7.381 eV |
| ▸ | S56 | Bg | 0.000 | 7.409 eV |
| ▸ | S57 | Au | 0.002 | 7.411 eV |
| ▸ | S58 | Bu | 0.315 | 7.420 eV |
| ▸ | S59 | Au | 0.002 | 7.445 eV |
| ▸ | S60 | Bg | 0.000 | 7.451 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31323.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:19:06
Added 2026-09-14 09:03:38
Legacy ID None
System
Full Name Nonacyclo[16.12.0.0^{2,6}.0^{3,16}.0^{4,13}.0^{5,10}.0^{17,21}.0^{19,28}.0^{20,25}]triaconta-1,3(16),4(13),5(10),6,8,11,14,17,19(28),20(25),21,23,26,29-pentadecaene
Short Name hepta[5][5]circulene
PubChem CID 15784603
Formula C30H14
Mass 374.4 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2050 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix