20-Fluoro-3-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (C21H12FN3O2) - #1928

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 1.022 eV
LUMO+2 A" 0 0.774 eV
LUMO+1 A" 0 -0.487 eV
LUMO ● A" 0 -1.108 eV
HOMO ● A" 2 -7.126 eV
HOMO-1 A" 2 -7.299 eV
HOMO-2 A" 2 -8.126 eV
HOMO-3 A" 2 -8.697 eV
HOMO-4 A" 2 -9.086 eV
HOMO-5 A' 2 -9.183 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33243.27

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 01:48:43

Added 2026-09-14 08:08:04

Legacy ID None

System

Full Name 20-Fluoro-3-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

Short Name CID5330708

PubChem CID 5330708

Formula C21H12FN3O2

Mass 357.3 u

Point Group Cs

Orientation xy

Aliases indolocarbazole deriv. 4(h)
Indolocarbazole deriv. 4b

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1928 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM