TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 1.260 | 2.956 eV |
| ▸ | S2 | A" | 0.000 | 3.891 eV |
| ▸ | S3 | A' | 0.000 | 4.015 eV |
| ▸ | S4 | A" | 0.000 | 4.017 eV |
| ▸ | S5 | A" | 0.000 | 4.129 eV |
| ▸ | S6 | A' | 0.066 | 4.147 eV |
| ▸ | S7 | A' | 0.000 | 4.162 eV |
| ▸ | S8 | A" | 0.000 | 4.164 eV |
| ▸ | S9 | A" | 0.000 | 4.397 eV |
| ▸ | S10 | A' | 0.000 | 4.466 eV |
| ▸ | S11 | A' | 0.000 | 4.561 eV |
| ▸ | S12 | A" | 0.000 | 4.581 eV |
| ▸ | S13 | A' | 0.000 | 4.602 eV |
| ▸ | S14 | A" | 0.000 | 4.707 eV |
| ▸ | S15 | A' | 0.000 | 4.721 eV |
| ▸ | S16 | A" | 0.000 | 4.755 eV |
| ▸ | S17 | A' | 0.011 | 5.001 eV |
| ▸ | S18 | A" | 0.000 | 5.268 eV |
| ▸ | S19 | A" | 0.034 | 5.335 eV |
| ▸ | S20 | A' | 0.011 | 5.336 eV |
| ▸ | S21 | A' | 0.443 | 5.629 eV |
| ▸ | S22 | A" | 0.000 | 5.631 eV |
| ▸ | S23 | A' | 0.013 | 5.786 eV |
| ▸ | S24 | A" | 0.000 | 5.802 eV |
| ▸ | S25 | A' | 0.000 | 5.807 eV |
| ▸ | S26 | A" | 0.000 | 5.840 eV |
| ▸ | S27 | A' | 0.000 | 5.847 eV |
| ▸ | S28 | A" | 0.001 | 5.847 eV |
| ▸ | S29 | A' | 0.000 | 5.906 eV |
| ▸ | S30 | A' | 0.000 | 5.907 eV |
| ▸ | S31 | A' | 0.019 | 5.996 eV |
| ▸ | S32 | A" | 0.329 | 6.035 eV |
| ▸ | S33 | A' | 0.003 | 6.089 eV |
| ▸ | S34 | A" | 0.004 | 6.093 eV |
| ▸ | S35 | A" | 0.002 | 6.095 eV |
| ▸ | S36 | A" | 0.409 | 6.125 eV |
| ▸ | S37 | A" | 0.000 | 6.154 eV |
| ▸ | S38 | A" | 0.050 | 6.156 eV |
| ▸ | S39 | A' | 0.176 | 6.157 eV |
| ▸ | S40 | A' | 0.254 | 6.226 eV |
| ▸ | S41 | A' | 0.002 | 6.309 eV |
| ▸ | S42 | A' | 0.002 | 6.358 eV |
| ▸ | S43 | A" | 0.000 | 6.359 eV |
| ▸ | S44 | A" | 1.053 | 6.375 eV |
| ▸ | S45 | A' | 0.000 | 6.423 eV |
| ▸ | S46 | A" | 0.082 | 6.459 eV |
| ▸ | S47 | A" | 2.030 | 6.475 eV |
| ▸ | S48 | A' | 0.000 | 6.478 eV |
| ▸ | S49 | A" | 0.027 | 6.487 eV |
| ▸ | S50 | A' | 0.002 | 6.489 eV |
| ▸ | S51 | A" | 0.019 | 6.506 eV |
| ▸ | S52 | A' | 0.001 | 6.526 eV |
| ▸ | S53 | A' | 0.001 | 6.535 eV |
| ▸ | S54 | A' | 0.003 | 6.582 eV |
| ▸ | S55 | A" | 0.015 | 6.589 eV |
| ▸ | S56 | A' | 0.000 | 6.607 eV |
| ▸ | S57 | A' | 0.000 | 6.663 eV |
| ▸ | S58 | A" | 0.000 | 6.663 eV |
| ▸ | S59 | A' | 0.116 | 6.671 eV |
| ▸ | S60 | A" | 0.000 | 6.677 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -75935.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 11:09:18
Added 2026-09-15 07:52:36
Legacy ID None
System
Full Name 2,9-Bis(5-chloro-2-methylphenyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone
Short Name CID106682
PubChem CID 106682
Formula C38H20Cl2N2O4
Mass 639.5 u
Point Group Cs
Orientation zx
Aliases
7,18-bis(5-chloro-2-methylphenyl)-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
Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(5-chloro-2-methylphenyl)-
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(5-chloro-2-methylphenyl)-
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2131 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix