2-Fluoro-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione (C20H10FN3O2) - #1538

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A" 0 0.757 eV
LUMO+2 A' 0 0.722 eV
LUMO+1 A" 0 -0.500 eV
LUMO ● A" 0 -1.127 eV
HOMO ● A" 2 -7.275 eV
HOMO-1 A" 2 -7.344 eV
HOMO-2 A" 2 -8.178 eV
HOMO-3 A" 2 -8.731 eV
HOMO-4 A" 2 -9.120 eV
HOMO-5 A' 2 -9.210 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -32173.91

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 00:08:00

Added 2026-09-10 20:49:26

Legacy ID None

System

Full Name 2-Fluoro-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione

Short Name CID5330799

PubChem CID 5330799

Formula C20H10FN3O2

Mass 343.3 u

Point Group Cs

Orientation xy

Aliases 6-fluoro-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
Indolocarbazole deriv. 4(g)

Geometry

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Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1538 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM