TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.307 | 2.776 eV |
| ▸ | S2 | A' | 0.028 | 3.562 eV |
| ▸ | S3 | A' | 0.002 | 3.857 eV |
| ▸ | S4 | A' | 0.006 | 3.932 eV |
| ▸ | S5 | A' | 0.043 | 4.113 eV |
| ▸ | S6 | A' | 0.082 | 4.168 eV |
| ▸ | S7 | A" | 0.000 | 4.176 eV |
| ▸ | S8 | A' | 0.016 | 4.302 eV |
| ▸ | S9 | A" | 0.000 | 4.324 eV |
| ▸ | S10 | A' | 0.064 | 4.435 eV |
| ▸ | S11 | A" | 0.000 | 4.630 eV |
| ▸ | S12 | A' | 0.024 | 4.706 eV |
| ▸ | S13 | A' | 0.004 | 4.824 eV |
| ▸ | S14 | A" | 0.001 | 4.905 eV |
| ▸ | S15 | A' | 0.306 | 5.056 eV |
| ▸ | S16 | A' | 0.025 | 5.236 eV |
| ▸ | S17 | A' | 0.045 | 5.355 eV |
| ▸ | S18 | A' | 0.171 | 5.496 eV |
| ▸ | S19 | A' | 0.170 | 5.542 eV |
| ▸ | S20 | A' | 0.234 | 5.613 eV |
| ▸ | S21 | A' | 0.795 | 5.641 eV |
| ▸ | S22 | A' | 0.113 | 5.785 eV |
| ▸ | S23 | A" | 0.000 | 5.805 eV |
| ▸ | S24 | A' | 0.050 | 5.821 eV |
| ▸ | S25 | A' | 0.044 | 5.872 eV |
| ▸ | S26 | A' | 0.155 | 5.908 eV |
| ▸ | S27 | A" | 0.000 | 5.921 eV |
| ▸ | S28 | A' | 0.058 | 5.989 eV |
| ▸ | S29 | A' | 0.014 | 6.025 eV |
| ▸ | S30 | A' | 0.080 | 6.080 eV |
| ▸ | S31 | A" | 0.000 | 6.114 eV |
| ▸ | S32 | A' | 0.119 | 6.171 eV |
| ▸ | S33 | A" | 0.000 | 6.203 eV |
| ▸ | S34 | A' | 0.233 | 6.212 eV |
| ▸ | S35 | A' | 0.051 | 6.233 eV |
| ▸ | S36 | A' | 0.172 | 6.275 eV |
| ▸ | S37 | A' | 0.049 | 6.305 eV |
| ▸ | S38 | A' | 0.253 | 6.415 eV |
| ▸ | S39 | A" | 0.000 | 6.416 eV |
| ▸ | S40 | A' | 0.276 | 6.475 eV |
| ▸ | S41 | A" | 0.000 | 6.513 eV |
| ▸ | S42 | A" | 0.000 | 6.546 eV |
| ▸ | S43 | A' | 0.117 | 6.558 eV |
| ▸ | S44 | A' | 0.713 | 6.633 eV |
| ▸ | S45 | A' | 0.209 | 6.642 eV |
| ▸ | S46 | A' | 0.280 | 6.693 eV |
| ▸ | S47 | A" | 0.000 | 6.714 eV |
| ▸ | S48 | A' | 0.060 | 6.763 eV |
| ▸ | S49 | A' | 0.179 | 6.807 eV |
| ▸ | S50 | A" | 0.000 | 6.836 eV |
| ▸ | S51 | A' | 0.468 | 6.837 eV |
| ▸ | S52 | A" | 0.000 | 6.883 eV |
| ▸ | S53 | A' | 0.156 | 6.927 eV |
| ▸ | S54 | A" | 0.000 | 6.945 eV |
| ▸ | S55 | A' | 0.018 | 6.964 eV |
| ▸ | S56 | A" | 0.000 | 7.008 eV |
| ▸ | S57 | A" | 0.000 | 7.027 eV |
| ▸ | S58 | A' | 0.056 | 7.033 eV |
| ▸ | S59 | A' | 0.025 | 7.049 eV |
| ▸ | S60 | A" | 0.000 | 7.084 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41922.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:51:28
Added 2026-09-14 07:59:46
Legacy ID None
System
Full Name Benzimidazo[2,1-a]isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-trione
Short Name CID333495
PubChem CID 333495
Formula C30H13N3O3
Mass 463.5 u
Point Group Cs
Orientation yx
Aliases
7,18,25-triazanonacyclo[14.13.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,30}.0^{17,25}.0^{19,24}.0^{27,31}]tritriaconta-1(29),2(33),3(12),4(9),5(32),10,13(30),14,16(31),17,19,21,23,27-tetradecaene-6,8,26-trione
[1,3]Benzimidazo[2,1-a]isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-trione
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 |
|---|---|---|---|---|---|---|---|
| 1911 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix