TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.125 | 3.348 eV |
| ▸ | S2 | — | 0.032 | 3.493 eV |
| ▸ | S3 | — | 0.020 | 4.106 eV |
| ▸ | S4 | — | 0.004 | 4.276 eV |
| ▸ | S5 | — | 0.762 | 4.464 eV |
| ▸ | S6 | — | 0.628 | 4.594 eV |
| ▸ | S7 | — | 0.052 | 4.784 eV |
| ▸ | S8 | — | 0.056 | 4.944 eV |
| ▸ | S9 | — | 0.038 | 4.958 eV |
| ▸ | S10 | — | 0.280 | 5.094 eV |
| ▸ | S11 | — | 0.038 | 5.323 eV |
| ▸ | S12 | — | 0.128 | 5.488 eV |
| ▸ | S13 | — | 0.102 | 5.697 eV |
| ▸ | S14 | — | 0.253 | 5.887 eV |
| ▸ | S15 | — | 0.002 | 5.995 eV |
| ▸ | S16 | — | 0.123 | 6.041 eV |
| ▸ | S17 | — | 0.073 | 6.062 eV |
| ▸ | S18 | — | 0.069 | 6.136 eV |
| ▸ | S19 | — | 0.218 | 6.238 eV |
| ▸ | S20 | — | 0.489 | 6.275 eV |
| ▸ | S21 | — | 0.232 | 6.320 eV |
| ▸ | S22 | — | 0.104 | 6.435 eV |
| ▸ | S23 | — | 0.036 | 6.553 eV |
| ▸ | S24 | — | 0.135 | 6.627 eV |
| ▸ | S25 | — | 0.032 | 6.678 eV |
| ▸ | S26 | — | 0.074 | 6.751 eV |
| ▸ | S27 | — | 0.018 | 6.776 eV |
| ▸ | S28 | — | 0.064 | 6.832 eV |
| ▸ | S29 | — | 0.101 | 6.908 eV |
| ▸ | S30 | — | 0.024 | 6.931 eV |
| ▸ | S31 | — | 0.017 | 6.965 eV |
| ▸ | S32 | — | 0.024 | 6.998 eV |
| ▸ | S33 | — | 0.059 | 7.040 eV |
| ▸ | S34 | — | 0.057 | 7.072 eV |
| ▸ | S35 | — | 0.043 | 7.112 eV |
| ▸ | S36 | — | 0.118 | 7.130 eV |
| ▸ | S37 | — | 0.180 | 7.136 eV |
| ▸ | S38 | — | 0.016 | 7.175 eV |
| ▸ | S39 | — | 0.031 | 7.247 eV |
| ▸ | S40 | — | 0.154 | 7.279 eV |
| ▸ | S41 | — | 0.083 | 7.366 eV |
| ▸ | S42 | — | 0.021 | 7.413 eV |
| ▸ | S43 | — | 0.007 | 7.425 eV |
| ▸ | S44 | — | 0.007 | 7.440 eV |
| ▸ | S45 | — | 0.034 | 7.466 eV |
| ▸ | S46 | — | 0.006 | 7.469 eV |
| ▸ | S47 | — | 0.039 | 7.501 eV |
| ▸ | S48 | — | 0.043 | 7.516 eV |
| ▸ | S49 | — | 0.106 | 7.553 eV |
| ▸ | S50 | — | 0.022 | 7.561 eV |
| ▸ | S51 | — | 0.006 | 7.583 eV |
| ▸ | S52 | — | 0.092 | 7.627 eV |
| ▸ | S53 | — | 0.011 | 7.655 eV |
| ▸ | S54 | — | 0.039 | 7.673 eV |
| ▸ | S55 | — | 0.013 | 7.705 eV |
| ▸ | S56 | — | 0.001 | 7.761 eV |
| ▸ | S57 | — | 0.063 | 7.779 eV |
| ▸ | S58 | — | 0.009 | 7.803 eV |
| ▸ | S59 | — | 0.003 | 7.821 eV |
| ▸ | S60 | — | 0.018 | 7.839 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33658.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:37:09
Added 2026-09-14 08:10:47
Legacy ID None
System
Full Name 8-Methoxy-3-methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione
Short Name CID5330730
PubChem CID 5330730
Formula C22H15N3O3
Mass 369.4 u
Point Group C1
Orientation xy
Aliases 7-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
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 |
|---|---|---|---|---|---|---|---|
| 1935 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix