REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.184 eV | ||
| LUMO+2 | A" | 0 | 0.764 eV | ||
| LUMO+1 | A" | 0 | -0.149 eV | ||
| LUMO ● | A" | 0 | -0.852 eV | ||
| HOMO ● | A" | 2 | -7.191 eV | ||
| HOMO-1 | A" | 2 | -7.390 eV | ||
| HOMO-2 | A" | 2 | -7.728 eV | ||
| HOMO-3 | A" | 2 | -8.827 eV | ||
| HOMO-4 | A" | 2 | -9.155 eV | ||
| HOMO-5 | A" | 2 | -9.773 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:48:57
Added 2026-09-10 19:27:12
Legacy ID None
System
Full Name 1-Methylbenzo[b]fluoranthene
Short Name 1-methylbenzo(b)fluoranthene
PubChem CID 13440475
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
11-methylpentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
BENZ(E)ACEPHENANTHRYLENE, 1-METHYL-
BENZO(B)FLUORANTHENE, 1-METHYL-
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1146 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix