TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.331 | 2.774 eV |
| ▸ | S2 | — | 0.026 | 3.567 eV |
| ▸ | S3 | — | 0.002 | 3.860 eV |
| ▸ | S4 | — | 0.005 | 3.941 eV |
| ▸ | S5 | — | 0.035 | 4.101 eV |
| ▸ | S6 | — | 0.077 | 4.167 eV |
| ▸ | S7 | — | 0.004 | 4.169 eV |
| ▸ | S8 | — | 0.014 | 4.298 eV |
| ▸ | S9 | — | 0.000 | 4.334 eV |
| ▸ | S10 | — | 0.067 | 4.404 eV |
| ▸ | S11 | — | 0.009 | 4.549 eV |
| ▸ | S12 | — | 0.031 | 4.693 eV |
| ▸ | S13 | — | 0.007 | 4.733 eV |
| ▸ | S14 | — | 0.001 | 4.920 eV |
| ▸ | S15 | — | 0.161 | 5.032 eV |
| ▸ | S16 | — | 0.179 | 5.127 eV |
| ▸ | S17 | — | 0.058 | 5.325 eV |
| ▸ | S18 | — | 0.181 | 5.486 eV |
| ▸ | S19 | — | 0.154 | 5.550 eV |
| ▸ | S20 | — | 0.176 | 5.610 eV |
| ▸ | S21 | — | 0.891 | 5.653 eV |
| ▸ | S22 | — | 0.104 | 5.783 eV |
| ▸ | S23 | — | 0.000 | 5.797 eV |
| ▸ | S24 | — | 0.062 | 5.821 eV |
| ▸ | S25 | — | 0.033 | 5.879 eV |
| ▸ | S26 | — | 0.000 | 5.910 eV |
| ▸ | S27 | — | 0.122 | 5.914 eV |
| ▸ | S28 | — | 0.087 | 5.981 eV |
| ▸ | S29 | — | 0.022 | 6.033 eV |
| ▸ | S30 | — | 0.024 | 6.057 eV |
| ▸ | S31 | — | 0.000 | 6.087 eV |
| ▸ | S32 | — | 0.130 | 6.171 eV |
| ▸ | S33 | — | 0.003 | 6.199 eV |
| ▸ | S34 | — | 0.228 | 6.212 eV |
| ▸ | S35 | — | 0.040 | 6.234 eV |
| ▸ | S36 | — | 0.271 | 6.274 eV |
| ▸ | S37 | — | 0.023 | 6.307 eV |
| ▸ | S38 | — | 0.217 | 6.411 eV |
| ▸ | S39 | — | 0.030 | 6.420 eV |
| ▸ | S40 | — | 0.351 | 6.472 eV |
| ▸ | S41 | — | 0.000 | 6.519 eV |
| ▸ | S42 | — | 0.006 | 6.533 eV |
| ▸ | S43 | — | 0.039 | 6.538 eV |
| ▸ | S44 | — | 0.467 | 6.577 eV |
| ▸ | S45 | — | 0.069 | 6.614 eV |
| ▸ | S46 | — | 0.536 | 6.683 eV |
| ▸ | S47 | — | 0.028 | 6.701 eV |
| ▸ | S48 | — | 0.063 | 6.730 eV |
| ▸ | S49 | — | 0.046 | 6.763 eV |
| ▸ | S50 | — | 0.223 | 6.801 eV |
| ▸ | S51 | — | 0.391 | 6.811 eV |
| ▸ | S52 | — | 0.002 | 6.845 eV |
| ▸ | S53 | — | 0.003 | 6.875 eV |
| ▸ | S54 | — | 0.252 | 6.892 eV |
| ▸ | S55 | — | 0.042 | 6.937 eV |
| ▸ | S56 | — | 0.020 | 6.951 eV |
| ▸ | S57 | — | 0.032 | 6.964 eV |
| ▸ | S58 | — | 0.039 | 6.991 eV |
| ▸ | S59 | — | 0.002 | 7.011 eV |
| ▸ | S60 | — | 0.097 | 7.021 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42991.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:36:01
Added 2026-09-14 08:00:25
Legacy ID None
System
Full Name 2-Methylbenzimidazo[2,1-a]isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-trione
Short Name CID333496
PubChem CID 333496
Formula C31H15N3O3
Mass 477.5 u
Point Group C1
Orientation xy
Aliases
2-Methyl[1,3]benzimidazo[2,1-a]isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-trione
7-methyl-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
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 |
|---|---|---|---|---|---|---|---|
| 1912 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix