TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 1.249 | 2.956 eV |
| ▸ | S2 | Bg | 0.000 | 3.893 eV |
| ▸ | S3 | Bu | 0.000 | 4.007 eV |
| ▸ | S4 | Bg | 0.000 | 4.011 eV |
| ▸ | S5 | Ag | 0.000 | 4.093 eV |
| ▸ | S6 | Au | 0.001 | 4.094 eV |
| ▸ | S7 | Bg | 0.000 | 4.127 eV |
| ▸ | S8 | Bu | 0.062 | 4.149 eV |
| ▸ | S9 | Bg | 0.000 | 4.283 eV |
| ▸ | S10 | Bu | 0.000 | 4.287 eV |
| ▸ | S11 | Bg | 0.000 | 4.397 eV |
| ▸ | S12 | Ag | 0.000 | 4.465 eV |
| ▸ | S13 | Ag | 0.000 | 4.528 eV |
| ▸ | S14 | Au | 0.000 | 4.547 eV |
| ▸ | S15 | Ag | 0.000 | 4.611 eV |
| ▸ | S16 | Bg | 0.000 | 4.731 eV |
| ▸ | S17 | Bu | 0.017 | 4.937 eV |
| ▸ | S18 | Bg | 0.000 | 5.224 eV |
| ▸ | S19 | Bg | 0.000 | 5.459 eV |
| ▸ | S20 | Bu | 0.020 | 5.460 eV |
| ▸ | S21 | Bu | 0.439 | 5.624 eV |
| ▸ | S22 | Au | 0.001 | 5.636 eV |
| ▸ | S23 | Ag | 0.000 | 5.787 eV |
| ▸ | S24 | Bu | 0.010 | 5.797 eV |
| ▸ | S25 | Bg | 0.000 | 5.806 eV |
| ▸ | S26 | Au | 0.004 | 5.865 eV |
| ▸ | S27 | Bu | 0.000 | 5.906 eV |
| ▸ | S28 | Bg | 0.000 | 5.907 eV |
| ▸ | S29 | Au | 0.008 | 5.908 eV |
| ▸ | S30 | Ag | 0.000 | 5.909 eV |
| ▸ | S31 | Ag | 0.000 | 5.917 eV |
| ▸ | S32 | Bg | 0.000 | 5.918 eV |
| ▸ | S33 | Bu | 0.001 | 5.919 eV |
| ▸ | S34 | Ag | 0.000 | 5.989 eV |
| ▸ | S35 | Bu | 0.013 | 5.992 eV |
| ▸ | S36 | Au | 0.320 | 6.037 eV |
| ▸ | S37 | Au | 0.410 | 6.120 eV |
| ▸ | S38 | Au | 0.011 | 6.139 eV |
| ▸ | S39 | Bu | 0.001 | 6.152 eV |
| ▸ | S40 | Bg | 0.000 | 6.153 eV |
| ▸ | S41 | Bg | 0.000 | 6.161 eV |
| ▸ | S42 | Bu | 0.244 | 6.227 eV |
| ▸ | S43 | Au | 0.153 | 6.284 eV |
| ▸ | S44 | Ag | 0.000 | 6.290 eV |
| ▸ | S45 | Bu | 0.000 | 6.314 eV |
| ▸ | S46 | Au | 0.778 | 6.384 eV |
| ▸ | S47 | Bu | 0.003 | 6.395 eV |
| ▸ | S48 | Bg | 0.000 | 6.396 eV |
| ▸ | S49 | Ag | 0.000 | 6.445 eV |
| ▸ | S50 | Au | 0.006 | 6.452 eV |
| ▸ | S51 | Au | 2.076 | 6.485 eV |
| ▸ | S52 | Ag | 0.000 | 6.485 eV |
| ▸ | S53 | Bu | 0.000 | 6.529 eV |
| ▸ | S54 | Ag | 0.000 | 6.597 eV |
| ▸ | S55 | Bu | 0.102 | 6.665 eV |
| ▸ | S56 | Au | 0.038 | 6.703 eV |
| ▸ | S57 | Au | 0.570 | 6.713 eV |
| ▸ | S58 | Ag | 0.000 | 6.728 eV |
| ▸ | S59 | Bu | 0.326 | 6.762 eV |
| ▸ | S60 | Bu | 0.002 | 6.770 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53060.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 06:24:11
Added 2026-09-15 10:17:32
Legacy ID None
System
Full Name 2,9-Bis(2,6-dimethylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone
Short Name CID4189394
PubChem CID 4189394
Formula C40H26N2O4
Mass 598.7 u
Point Group C2h
Orientation zy
Aliases
2,9-Bis(2,6-dimethylphenyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
2,9-Bis(2,6-dimethylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
2,9-Bis(2,6-dimethylphenyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone
7,18-bis(2,6-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
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 |
|---|---|---|---|---|---|---|---|
| 2285 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix