TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 1.211 | 2.961 eV |
| ▸ | S2 | Bg | 0.000 | 3.890 eV |
| ▸ | S3 | Bg | 0.000 | 4.118 eV |
| ▸ | S4 | Bu | 0.044 | 4.139 eV |
| ▸ | S5 | Bu | 0.024 | 4.155 eV |
| ▸ | S6 | Bg | 0.000 | 4.157 eV |
| ▸ | S7 | Bg | 0.000 | 4.389 eV |
| ▸ | S8 | Ag | 0.000 | 4.466 eV |
| ▸ | S9 | Ag | 0.000 | 4.507 eV |
| ▸ | S10 | Au | 0.000 | 4.527 eV |
| ▸ | S11 | Ag | 0.000 | 4.605 eV |
| ▸ | S12 | Bg | 0.000 | 4.730 eV |
| ▸ | S13 | Au | 0.001 | 4.787 eV |
| ▸ | S14 | Ag | 0.000 | 4.794 eV |
| ▸ | S15 | Bu | 0.017 | 4.894 eV |
| ▸ | S16 | Au | 0.000 | 4.998 eV |
| ▸ | S17 | Ag | 0.000 | 4.998 eV |
| ▸ | S18 | Bg | 0.000 | 5.130 eV |
| ▸ | S19 | Bu | 0.007 | 5.132 eV |
| ▸ | S20 | Bg | 0.000 | 5.146 eV |
| ▸ | S21 | Bu | 0.048 | 5.453 eV |
| ▸ | S22 | Bg | 0.000 | 5.520 eV |
| ▸ | S23 | Au | 0.000 | 5.526 eV |
| ▸ | S24 | Ag | 0.000 | 5.526 eV |
| ▸ | S25 | Au | 0.000 | 5.625 eV |
| ▸ | S26 | Bu | 0.338 | 5.647 eV |
| ▸ | S27 | Bu | 0.123 | 5.706 eV |
| ▸ | S28 | Bg | 0.000 | 5.707 eV |
| ▸ | S29 | Bu | 0.027 | 5.760 eV |
| ▸ | S30 | Bg | 0.000 | 5.819 eV |
| ▸ | S31 | Ag | 0.000 | 5.866 eV |
| ▸ | S32 | Ag | 0.000 | 5.895 eV |
| ▸ | S33 | Bu | 0.014 | 5.986 eV |
| ▸ | S34 | Au | 0.265 | 6.040 eV |
| ▸ | S35 | Au | 0.261 | 6.087 eV |
| ▸ | S36 | Bu | 0.001 | 6.097 eV |
| ▸ | S37 | Bg | 0.000 | 6.100 eV |
| ▸ | S38 | Au | 0.258 | 6.119 eV |
| ▸ | S39 | Bg | 0.000 | 6.147 eV |
| ▸ | S40 | Bu | 0.244 | 6.208 eV |
| ▸ | S41 | Bu | 0.020 | 6.301 eV |
| ▸ | S42 | Au | 1.288 | 6.354 eV |
| ▸ | S43 | Bg | 0.000 | 6.354 eV |
| ▸ | S44 | Ag | 0.000 | 6.413 eV |
| ▸ | S45 | Au | 0.152 | 6.414 eV |
| ▸ | S46 | Bu | 0.014 | 6.427 eV |
| ▸ | S47 | Ag | 0.000 | 6.494 eV |
| ▸ | S48 | Au | 0.309 | 6.528 eV |
| ▸ | S49 | Bu | 0.000 | 6.537 eV |
| ▸ | S50 | Ag | 0.000 | 6.540 eV |
| ▸ | S51 | Bg | 0.000 | 6.544 eV |
| ▸ | S52 | Bu | 0.001 | 6.551 eV |
| ▸ | S53 | Au | 0.888 | 6.559 eV |
| ▸ | S54 | Ag | 0.000 | 6.597 eV |
| ▸ | S55 | Bu | 0.082 | 6.664 eV |
| ▸ | S56 | Au | 0.094 | 6.679 eV |
| ▸ | S57 | Ag | 0.000 | 6.698 eV |
| ▸ | S58 | Au | 0.511 | 6.718 eV |
| ▸ | S59 | Bu | 0.017 | 6.719 eV |
| ▸ | S60 | Bg | 0.000 | 6.727 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -49654.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:34:39
Added 2026-09-15 10:23:29
Legacy ID None
System
Full Name 2,9-Di(pyridin-4-yl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
Short Name CID56845802
PubChem CID 56845802
Formula C34H16N4O4
Mass 544.5 u
Point Group C2h
Orientation zx
Aliases
7,18-dipyridin-4-yl-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-di-4-pyridinyl-
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 |
|---|---|---|---|---|---|---|---|
| 2293 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix