TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.118 | 2.973 eV |
| ▸ | S2 | A" | 0.000 | 3.894 eV |
| ▸ | S3 | A' | 0.000 | 4.075 eV |
| ▸ | S4 | A" | 0.002 | 4.144 eV |
| ▸ | S5 | A" | 0.065 | 4.152 eV |
| ▸ | S6 | A' | 0.000 | 4.180 eV |
| ▸ | S7 | A" | 0.000 | 4.407 eV |
| ▸ | S8 | A' | 0.001 | 4.475 eV |
| ▸ | S9 | A" | 0.000 | 4.537 eV |
| ▸ | S10 | A' | 0.000 | 4.548 eV |
| ▸ | S11 | A' | 0.000 | 4.578 eV |
| ▸ | S12 | A" | 0.000 | 4.633 eV |
| ▸ | S13 | A' | 0.000 | 4.653 eV |
| ▸ | S14 | A" | 0.002 | 4.761 eV |
| ▸ | S15 | A" | 0.008 | 5.039 eV |
| ▸ | S16 | A" | 0.001 | 5.329 eV |
| ▸ | S17 | A' | 0.001 | 5.608 eV |
| ▸ | S18 | A' | 0.000 | 5.639 eV |
| ▸ | S19 | A" | 0.495 | 5.648 eV |
| ▸ | S20 | A' | 0.000 | 5.806 eV |
| ▸ | S21 | A" | 0.001 | 5.817 eV |
| ▸ | S22 | A" | 0.000 | 5.866 eV |
| ▸ | S23 | A' | 0.000 | 5.917 eV |
| ▸ | S24 | A" | 0.026 | 6.002 eV |
| ▸ | S25 | A' | 0.000 | 6.012 eV |
| ▸ | S26 | A' | 0.181 | 6.060 eV |
| ▸ | S27 | A" | 0.000 | 6.111 eV |
| ▸ | S28 | A' | 0.253 | 6.137 eV |
| ▸ | S29 | A' | 0.000 | 6.162 eV |
| ▸ | S30 | A" | 0.000 | 6.166 eV |
| ▸ | S31 | A" | 0.247 | 6.240 eV |
| ▸ | S32 | A" | 0.000 | 6.307 eV |
| ▸ | S33 | A" | 0.000 | 6.316 eV |
| ▸ | S34 | A' | 0.000 | 6.354 eV |
| ▸ | S35 | A' | 0.573 | 6.387 eV |
| ▸ | S36 | A' | 0.120 | 6.423 eV |
| ▸ | S37 | A" | 0.001 | 6.448 eV |
| ▸ | S38 | A' | 0.306 | 6.469 eV |
| ▸ | S39 | A" | 0.000 | 6.498 eV |
| ▸ | S40 | A' | 1.406 | 6.528 eV |
| ▸ | S41 | A' | 0.000 | 6.539 eV |
| ▸ | S42 | A" | 0.000 | 6.599 eV |
| ▸ | S43 | A' | 0.003 | 6.607 eV |
| ▸ | S44 | A" | 0.184 | 6.690 eV |
| ▸ | S45 | A" | 0.008 | 6.726 eV |
| ▸ | S46 | A' | 0.497 | 6.726 eV |
| ▸ | S47 | A" | 0.275 | 6.772 eV |
| ▸ | S48 | A' | 0.001 | 6.778 eV |
| ▸ | S49 | A' | 0.000 | 6.794 eV |
| ▸ | S50 | A' | 0.091 | 6.808 eV |
| ▸ | S51 | A' | 0.640 | 6.836 eV |
| ▸ | S52 | A" | 0.000 | 6.860 eV |
| ▸ | S53 | A" | 0.083 | 6.879 eV |
| ▸ | S54 | A' | 0.000 | 6.889 eV |
| ▸ | S55 | A' | 0.000 | 6.901 eV |
| ▸ | S56 | A" | 0.003 | 6.932 eV |
| ▸ | S57 | A' | 0.000 | 6.968 eV |
| ▸ | S58 | A" | 0.000 | 6.973 eV |
| ▸ | S59 | A' | 0.014 | 7.046 eV |
| ▸ | S60 | A' | 0.000 | 7.053 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42496.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:58:48
Added 2026-09-14 07:59:08
Legacy ID None
System
Full Name 2-Phenylisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone
Short Name CID333491
PubChem CID 333491
Formula C30H14N2O4
Mass 466.5 u
Point Group Cs
Orientation xz
Aliases 7-phenyl-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 |
|---|---|---|---|---|---|---|---|
| 1910 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix