TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.251 | 2.960 eV |
| ▸ | S2 | — | 0.000 | 3.895 eV |
| ▸ | S3 | — | 0.000 | 4.057 eV |
| ▸ | S4 | — | 0.000 | 4.061 eV |
| ▸ | S5 | — | 0.000 | 4.134 eV |
| ▸ | S6 | — | 0.052 | 4.153 eV |
| ▸ | S7 | — | 0.009 | 4.154 eV |
| ▸ | S8 | — | 0.000 | 4.162 eV |
| ▸ | S9 | — | 0.000 | 4.394 eV |
| ▸ | S10 | — | 0.000 | 4.408 eV |
| ▸ | S11 | — | 0.000 | 4.414 eV |
| ▸ | S12 | — | 0.000 | 4.473 eV |
| ▸ | S13 | — | 0.000 | 4.530 eV |
| ▸ | S14 | — | 0.000 | 4.549 eV |
| ▸ | S15 | — | 0.000 | 4.622 eV |
| ▸ | S16 | — | 0.000 | 4.734 eV |
| ▸ | S17 | — | 0.017 | 4.947 eV |
| ▸ | S18 | — | 0.000 | 5.228 eV |
| ▸ | S19 | — | 0.004 | 5.414 eV |
| ▸ | S20 | — | 0.004 | 5.415 eV |
| ▸ | S21 | — | 0.462 | 5.629 eV |
| ▸ | S22 | — | 0.000 | 5.642 eV |
| ▸ | S23 | — | 0.008 | 5.804 eV |
| ▸ | S24 | — | 0.000 | 5.811 eV |
| ▸ | S25 | — | 0.000 | 5.832 eV |
| ▸ | S26 | — | 0.000 | 5.924 eV |
| ▸ | S27 | — | 0.019 | 5.964 eV |
| ▸ | S28 | — | 0.000 | 5.978 eV |
| ▸ | S29 | — | 0.002 | 5.982 eV |
| ▸ | S30 | — | 0.003 | 5.988 eV |
| ▸ | S31 | — | 0.010 | 5.990 eV |
| ▸ | S32 | — | 0.000 | 5.994 eV |
| ▸ | S33 | — | 0.000 | 5.995 eV |
| ▸ | S34 | — | 0.013 | 6.007 eV |
| ▸ | S35 | — | 0.282 | 6.058 eV |
| ▸ | S36 | — | 0.428 | 6.128 eV |
| ▸ | S37 | — | 0.048 | 6.142 eV |
| ▸ | S38 | — | 0.000 | 6.167 eV |
| ▸ | S39 | — | 0.000 | 6.206 eV |
| ▸ | S40 | — | 0.001 | 6.222 eV |
| ▸ | S41 | — | 0.003 | 6.225 eV |
| ▸ | S42 | — | 0.005 | 6.230 eV |
| ▸ | S43 | — | 0.001 | 6.232 eV |
| ▸ | S44 | — | 0.229 | 6.234 eV |
| ▸ | S45 | — | 0.000 | 6.324 eV |
| ▸ | S46 | — | 1.323 | 6.388 eV |
| ▸ | S47 | — | 0.022 | 6.445 eV |
| ▸ | S48 | — | 0.000 | 6.454 eV |
| ▸ | S49 | — | 1.967 | 6.474 eV |
| ▸ | S50 | — | 0.020 | 6.483 eV |
| ▸ | S51 | — | 0.000 | 6.534 eV |
| ▸ | S52 | — | 0.003 | 6.536 eV |
| ▸ | S53 | — | 0.001 | 6.543 eV |
| ▸ | S54 | — | 0.000 | 6.600 eV |
| ▸ | S55 | — | 0.107 | 6.682 eV |
| ▸ | S56 | — | 0.631 | 6.715 eV |
| ▸ | S57 | — | 0.004 | 6.745 eV |
| ▸ | S58 | — | 0.000 | 6.760 eV |
| ▸ | S59 | — | 0.002 | 6.770 eV |
| ▸ | S60 | — | 0.244 | 6.772 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53060.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 07:21:20
Added 2026-09-15 10:44:09
Legacy ID None
System
Full Name 2,9-Bis(3,5-dimethylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2h,9h)-tetrone
Short Name CID62555
PubChem CID 62555
Formula C40H26N2O4
Mass 598.7 u
Point Group C1
Orientation xz
Aliases
2,9-BIS(3,5-DIMETHYLPHENYL)ANTHRA(2,1,9-DEF:6,5,10- D'E'F')DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE
2,9-Bis(3,5-dimethylphenyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
2,9-Bis(3,5-dimethylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
2,9-Bis(3,5-dimethylphenyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone
7,18-bis(3,5-dimethylphenyl)-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-bis(3,5-dimethylphenyl)-
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(3,5-dimethylphenyl)-
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 |
|---|---|---|---|---|---|---|---|
| 2314 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix