TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.027 | 2.989 eV |
| ▸ | S2 | A" | 0.001 | 3.893 eV |
| ▸ | S3 | A" | 0.000 | 4.112 eV |
| ▸ | S4 | A' | 0.000 | 4.131 eV |
| ▸ | S5 | A" | 0.070 | 4.152 eV |
| ▸ | S6 | A" | 0.004 | 4.374 eV |
| ▸ | S7 | A' | 0.000 | 4.430 eV |
| ▸ | S8 | A' | 0.000 | 4.495 eV |
| ▸ | S9 | A" | 0.003 | 4.520 eV |
| ▸ | S10 | A' | 0.000 | 4.625 eV |
| ▸ | S11 | A" | 0.016 | 4.732 eV |
| ▸ | S12 | A" | 0.000 | 4.844 eV |
| ▸ | S13 | A" | 0.001 | 5.060 eV |
| ▸ | S14 | A" | 0.358 | 5.574 eV |
| ▸ | S15 | A' | 0.000 | 5.616 eV |
| ▸ | S16 | A" | 0.050 | 5.761 eV |
| ▸ | S17 | A' | 0.000 | 5.804 eV |
| ▸ | S18 | A" | 0.000 | 5.857 eV |
| ▸ | S19 | A' | 0.005 | 5.872 eV |
| ▸ | S20 | A" | 0.025 | 5.991 eV |
| ▸ | S21 | A' | 0.017 | 6.069 eV |
| ▸ | S22 | A' | 0.002 | 6.097 eV |
| ▸ | S23 | A" | 0.001 | 6.119 eV |
| ▸ | S24 | A' | 0.359 | 6.127 eV |
| ▸ | S25 | A" | 0.016 | 6.152 eV |
| ▸ | S26 | A" | 0.034 | 6.200 eV |
| ▸ | S27 | A" | 0.192 | 6.254 eV |
| ▸ | S28 | A" | 0.045 | 6.341 eV |
| ▸ | S29 | A' | 0.000 | 6.345 eV |
| ▸ | S30 | A' | 0.395 | 6.397 eV |
| ▸ | S31 | A' | 1.356 | 6.499 eV |
| ▸ | S32 | A' | 0.012 | 6.540 eV |
| ▸ | S33 | A" | 0.000 | 6.555 eV |
| ▸ | S34 | A' | 0.048 | 6.603 eV |
| ▸ | S35 | A" | 0.000 | 6.658 eV |
| ▸ | S36 | A' | 0.163 | 6.688 eV |
| ▸ | S37 | A" | 0.018 | 6.697 eV |
| ▸ | S38 | A' | 0.413 | 6.743 eV |
| ▸ | S39 | A" | 0.362 | 6.759 eV |
| ▸ | S40 | A' | 0.345 | 6.817 eV |
| ▸ | S41 | A' | 0.079 | 6.824 eV |
| ▸ | S42 | A" | 0.559 | 6.873 eV |
| ▸ | S43 | A" | 0.081 | 6.928 eV |
| ▸ | S44 | A' | 0.100 | 6.948 eV |
| ▸ | S45 | A' | 0.078 | 6.958 eV |
| ▸ | S46 | A' | 0.005 | 6.970 eV |
| ▸ | S47 | A" | 0.000 | 6.983 eV |
| ▸ | S48 | A" | 0.001 | 6.995 eV |
| ▸ | S49 | A' | 0.001 | 7.084 eV |
| ▸ | S50 | A" | 0.113 | 7.144 eV |
| ▸ | S51 | A' | 0.012 | 7.148 eV |
| ▸ | S52 | A" | 0.002 | 7.176 eV |
| ▸ | S53 | A" | 0.000 | 7.224 eV |
| ▸ | S54 | A' | 0.069 | 7.234 eV |
| ▸ | S55 | A' | 0.000 | 7.305 eV |
| ▸ | S56 | A' | 0.000 | 7.363 eV |
| ▸ | S57 | A" | 0.002 | 7.366 eV |
| ▸ | S58 | A" | 0.000 | 7.380 eV |
| ▸ | S59 | A' | 0.335 | 7.390 eV |
| ▸ | S60 | A' | 0.002 | 7.416 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37820.03
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:15:45
Added 2026-09-14 07:58:38
Legacy ID None
System
Full Name 9-Methyl-1H-isochromeno[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetraone
Short Name CID333490
PubChem CID 333490
Formula C25H11NO5
Mass 405.4 u
Point Group Cs
Orientation yz
Aliases
18-methyl-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
9-Methyl-1H-[2]benzopyrano[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetrone
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 |
|---|---|---|---|---|---|---|---|
| 1909 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix