TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.042 | 2.978 eV |
| ▸ | S2 | A" | 0.000 | 3.890 eV |
| ▸ | S3 | A" | 0.010 | 4.123 eV |
| ▸ | S4 | A" | 0.055 | 4.149 eV |
| ▸ | S5 | A' | 0.000 | 4.159 eV |
| ▸ | S6 | A' | 0.000 | 4.177 eV |
| ▸ | S7 | A" | 0.001 | 4.392 eV |
| ▸ | S8 | A' | 0.000 | 4.470 eV |
| ▸ | S9 | A" | 0.003 | 4.543 eV |
| ▸ | S10 | A' | 0.000 | 4.612 eV |
| ▸ | S11 | A" | 0.000 | 4.631 eV |
| ▸ | S12 | A" | 0.005 | 4.730 eV |
| ▸ | S13 | A" | 0.011 | 4.985 eV |
| ▸ | S14 | A" | 0.001 | 5.321 eV |
| ▸ | S15 | A' | 0.000 | 5.640 eV |
| ▸ | S16 | A" | 0.489 | 5.646 eV |
| ▸ | S17 | A' | 0.000 | 5.796 eV |
| ▸ | S18 | A" | 0.000 | 5.825 eV |
| ▸ | S19 | A" | 0.000 | 5.900 eV |
| ▸ | S20 | A' | 0.001 | 5.922 eV |
| ▸ | S21 | A" | 0.018 | 5.976 eV |
| ▸ | S22 | A' | 0.108 | 6.052 eV |
| ▸ | S23 | A' | 0.035 | 6.106 eV |
| ▸ | S24 | A' | 0.170 | 6.140 eV |
| ▸ | S25 | A" | 0.001 | 6.149 eV |
| ▸ | S26 | A' | 0.000 | 6.157 eV |
| ▸ | S27 | A" | 0.000 | 6.169 eV |
| ▸ | S28 | A" | 0.263 | 6.236 eV |
| ▸ | S29 | A" | 0.000 | 6.316 eV |
| ▸ | S30 | A' | 0.436 | 6.391 eV |
| ▸ | S31 | A" | 0.000 | 6.506 eV |
| ▸ | S32 | A' | 1.200 | 6.513 eV |
| ▸ | S33 | A' | 0.121 | 6.522 eV |
| ▸ | S34 | A' | 0.027 | 6.601 eV |
| ▸ | S35 | A" | 0.034 | 6.657 eV |
| ▸ | S36 | A" | 0.037 | 6.699 eV |
| ▸ | S37 | A' | 0.279 | 6.716 eV |
| ▸ | S38 | A' | 0.374 | 6.721 eV |
| ▸ | S39 | A" | 0.009 | 6.730 eV |
| ▸ | S40 | A" | 0.369 | 6.773 eV |
| ▸ | S41 | A' | 0.530 | 6.818 eV |
| ▸ | S42 | A" | 0.140 | 6.826 eV |
| ▸ | S43 | A' | 0.005 | 6.847 eV |
| ▸ | S44 | A' | 0.043 | 6.901 eV |
| ▸ | S45 | A' | 0.020 | 6.915 eV |
| ▸ | S46 | A" | 0.001 | 6.964 eV |
| ▸ | S47 | A' | 0.041 | 6.978 eV |
| ▸ | S48 | A" | 0.007 | 7.053 eV |
| ▸ | S49 | A' | 0.028 | 7.060 eV |
| ▸ | S50 | A' | 0.007 | 7.098 eV |
| ▸ | S51 | A" | 0.358 | 7.132 eV |
| ▸ | S52 | A" | 0.023 | 7.145 eV |
| ▸ | S53 | A' | 0.002 | 7.153 eV |
| ▸ | S54 | A' | 0.001 | 7.195 eV |
| ▸ | S55 | A" | 0.003 | 7.211 eV |
| ▸ | S56 | A' | 0.014 | 7.245 eV |
| ▸ | S57 | A" | 0.189 | 7.315 eV |
| ▸ | S58 | A' | 0.000 | 7.325 eV |
| ▸ | S59 | A' | 0.081 | 7.333 eV |
| ▸ | S60 | A" | 0.007 | 7.334 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37279.65
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:41:41
Added 2026-09-14 07:14:02
Legacy ID None
System
Full Name 2-Methylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone
Short Name CID105969
PubChem CID 105969
Formula C25H12N2O4
Mass 404.4 u
Point Group Cs
Orientation yz
Aliases
2-Methylanthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
2-Methylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
2-Methylisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone
7-methyl-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-methyl-
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1823 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix