TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.525 | 2.669 eV |
| ▸ | S2 | Ag | 0.000 | 3.402 eV |
| ▸ | S3 | Bg | 0.000 | 3.460 eV |
| ▸ | S4 | Au | 0.000 | 3.462 eV |
| ▸ | S5 | Ag | 0.000 | 3.772 eV |
| ▸ | S6 | Ag | 0.000 | 3.873 eV |
| ▸ | S7 | Bu | 0.029 | 3.976 eV |
| ▸ | S8 | Ag | 0.000 | 4.165 eV |
| ▸ | S9 | Bu | 0.031 | 4.214 eV |
| ▸ | S10 | Ag | 0.000 | 4.383 eV |
| ▸ | S11 | Bu | 0.043 | 4.468 eV |
| ▸ | S12 | Ag | 0.000 | 4.538 eV |
| ▸ | S13 | Ag | 0.000 | 4.683 eV |
| ▸ | S14 | Bu | 0.096 | 4.825 eV |
| ▸ | S15 | Bu | 0.042 | 5.044 eV |
| ▸ | S16 | Bu | 1.320 | 5.168 eV |
| ▸ | S17 | Ag | 0.000 | 5.168 eV |
| ▸ | S18 | Ag | 0.000 | 5.228 eV |
| ▸ | S19 | Bg | 0.000 | 5.334 eV |
| ▸ | S20 | Au | 0.000 | 5.390 eV |
| ▸ | S21 | Bu | 0.254 | 5.408 eV |
| ▸ | S22 | Bu | 0.139 | 5.507 eV |
| ▸ | S23 | Bu | 0.338 | 5.534 eV |
| ▸ | S24 | Ag | 0.000 | 5.601 eV |
| ▸ | S25 | Bg | 0.000 | 5.661 eV |
| ▸ | S26 | Ag | 0.000 | 5.704 eV |
| ▸ | S27 | Bu | 0.139 | 5.731 eV |
| ▸ | S28 | Bu | 0.425 | 5.809 eV |
| ▸ | S29 | Ag | 0.000 | 5.855 eV |
| ▸ | S30 | Bu | 0.066 | 5.932 eV |
| ▸ | S31 | Ag | 0.000 | 5.964 eV |
| ▸ | S32 | Bg | 0.000 | 6.018 eV |
| ▸ | S33 | Au | 0.000 | 6.028 eV |
| ▸ | S34 | Bg | 0.000 | 6.049 eV |
| ▸ | S35 | Bu | 0.213 | 6.069 eV |
| ▸ | S36 | Bu | 0.993 | 6.110 eV |
| ▸ | S37 | Ag | 0.000 | 6.165 eV |
| ▸ | S38 | Ag | 0.000 | 6.204 eV |
| ▸ | S39 | Bu | 0.040 | 6.214 eV |
| ▸ | S40 | Au | 0.000 | 6.234 eV |
| ▸ | S41 | Bu | 0.174 | 6.311 eV |
| ▸ | S42 | Ag | 0.000 | 6.314 eV |
| ▸ | S43 | Bu | 0.493 | 6.375 eV |
| ▸ | S44 | Ag | 0.000 | 6.396 eV |
| ▸ | S45 | Bg | 0.000 | 6.400 eV |
| ▸ | S46 | Au | 0.000 | 6.429 eV |
| ▸ | S47 | Bu | 0.677 | 6.451 eV |
| ▸ | S48 | Au | 0.000 | 6.456 eV |
| ▸ | S49 | Bg | 0.000 | 6.477 eV |
| ▸ | S50 | Ag | 0.000 | 6.520 eV |
| ▸ | S51 | Bu | 0.169 | 6.524 eV |
| ▸ | S52 | Ag | 0.000 | 6.544 eV |
| ▸ | S53 | Bu | 0.222 | 6.559 eV |
| ▸ | S54 | Au | 0.000 | 6.584 eV |
| ▸ | S55 | Au | 0.000 | 6.650 eV |
| ▸ | S56 | Ag | 0.000 | 6.653 eV |
| ▸ | S57 | Bg | 0.000 | 6.655 eV |
| ▸ | S58 | Bg | 0.000 | 6.674 eV |
| ▸ | S59 | Au | 0.001 | 6.691 eV |
| ▸ | S60 | Bu | 0.273 | 6.775 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -64614.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:15:17
Added 2026-09-15 07:51:04
Legacy ID None
System
Full Name 2,11-Dichlorobenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione
Short Name CID103233
PubChem CID 103233
Formula C34H14Cl2O2
Mass 525.4 u
Point Group C2h
Orientation xy
Aliases
9,24-dichlorononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2,4,6(11),7,9,13,15,17(31),18,20(32),21(26),22,24,28,33-hexadecaene-12,27-dione
AHCOVAT BRILLIANT VIOLET 4 R
Benzo(rst)phenanthro(10,1,2-cde)pentaphene-9,18-dione, 2,11-dichloro-
Benzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione, 2,11-dichloro-
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 |
|---|---|---|---|---|---|---|---|
| 2129 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix