TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 1.007 | 2.998 eV |
| ▸ | S2 | B1 | 0.000 | 3.899 eV |
| ▸ | S3 | B1 | 0.003 | 4.137 eV |
| ▸ | S4 | B2 | 0.000 | 4.139 eV |
| ▸ | S5 | B1 | 0.075 | 4.163 eV |
| ▸ | S6 | B1 | 0.000 | 4.410 eV |
| ▸ | S7 | B2 | 0.000 | 4.420 eV |
| ▸ | S8 | A1 | 0.000 | 4.503 eV |
| ▸ | S9 | A2 | 0.000 | 4.593 eV |
| ▸ | S10 | A1 | 0.000 | 4.632 eV |
| ▸ | S11 | A2 | 0.000 | 4.834 eV |
| ▸ | S12 | B1 | 0.005 | 4.843 eV |
| ▸ | S13 | B1 | 0.000 | 5.233 eV |
| ▸ | S14 | B1 | 0.390 | 5.597 eV |
| ▸ | S15 | A1 | 0.001 | 5.614 eV |
| ▸ | S16 | B1 | 0.048 | 5.768 eV |
| ▸ | S17 | B2 | 0.000 | 5.815 eV |
| ▸ | S18 | A2 | 0.000 | 5.862 eV |
| ▸ | S19 | A1 | 0.001 | 5.868 eV |
| ▸ | S20 | B1 | 0.053 | 6.042 eV |
| ▸ | S21 | B2 | 0.000 | 6.102 eV |
| ▸ | S22 | A1 | 0.000 | 6.112 eV |
| ▸ | S23 | A2 | 0.000 | 6.136 eV |
| ▸ | S24 | B1 | 0.019 | 6.139 eV |
| ▸ | S25 | A1 | 0.332 | 6.141 eV |
| ▸ | S26 | B1 | 0.017 | 6.207 eV |
| ▸ | S27 | B1 | 0.198 | 6.257 eV |
| ▸ | S28 | B2 | 0.000 | 6.330 eV |
| ▸ | S29 | B1 | 0.046 | 6.348 eV |
| ▸ | S30 | A1 | 0.326 | 6.406 eV |
| ▸ | S31 | A1 | 1.584 | 6.532 eV |
| ▸ | S32 | A2 | 0.000 | 6.546 eV |
| ▸ | S33 | B2 | 0.000 | 6.560 eV |
| ▸ | S34 | A1 | 0.025 | 6.628 eV |
| ▸ | S35 | A2 | 0.000 | 6.691 eV |
| ▸ | S36 | A1 | 0.305 | 6.754 eV |
| ▸ | S37 | B1 | 0.030 | 6.760 eV |
| ▸ | S38 | B1 | 0.645 | 6.776 eV |
| ▸ | S39 | B2 | 0.000 | 6.836 eV |
| ▸ | S40 | A1 | 0.592 | 6.851 eV |
| ▸ | S41 | A2 | 0.000 | 6.941 eV |
| ▸ | S42 | B2 | 0.000 | 6.949 eV |
| ▸ | S43 | A1 | 0.073 | 6.966 eV |
| ▸ | S44 | A2 | 0.000 | 6.971 eV |
| ▸ | S45 | B1 | 0.187 | 6.998 eV |
| ▸ | S46 | A1 | 0.020 | 7.004 eV |
| ▸ | S47 | A2 | 0.000 | 7.012 eV |
| ▸ | S48 | B2 | 0.000 | 7.123 eV |
| ▸ | S49 | A1 | 0.000 | 7.129 eV |
| ▸ | S50 | A2 | 0.000 | 7.189 eV |
| ▸ | S51 | A1 | 0.032 | 7.218 eV |
| ▸ | S52 | A2 | 0.000 | 7.227 eV |
| ▸ | S53 | B1 | 0.287 | 7.275 eV |
| ▸ | S54 | B2 | 0.000 | 7.306 eV |
| ▸ | S55 | A1 | 0.007 | 7.307 eV |
| ▸ | S56 | A2 | 0.000 | 7.367 eV |
| ▸ | S57 | A1 | 0.376 | 7.378 eV |
| ▸ | S58 | B2 | 0.000 | 7.386 eV |
| ▸ | S59 | B1 | 0.003 | 7.387 eV |
| ▸ | S60 | B2 | 0.001 | 7.425 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36750.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:05:51
Added 2026-09-14 07:16:25
Legacy ID None
System
Full Name 1H-Isochromeno[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetraone
Short Name CID118580
PubChem CID 118580
Formula C24H9NO5
Mass 391.3 u
Point Group C2v
Orientation zx
Aliases
1H-2-Benzopyrano(6',5',4':10,5,6)anthra(2,1,9-def)isoquinoline-1,3,8,10(9H)-tetrone
1H-2-Benzopyrano[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetrone
1H-[2]Benzopyrano[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetrone
7-oxa-18-azaheptacyclo[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 |
|---|---|---|---|---|---|---|---|
| 1828 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix