3,9-Dibromoperylene (C20H10Br2) - #1789

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 Au 0 0.546 eV
LUMO+2 Au 0 0.399 eV
LUMO+1 Au 0 -0.083 eV
LUMO ● Bg 0 -1.551 eV
HOMO ● Au 2 -6.688 eV
HOMO-1 Bg 2 -8.408 eV
HOMO-2 Bg 2 -8.614 eV
HOMO-3 Au 2 -8.771 eV
HOMO-4 Bg 2 -8.895 eV
HOMO-5 Au 2 -9.540 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -160990.55

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:57:51

Legacy ID None

System

Full Name 3,9-Dibromoperylene

Short Name 3,9-dibromoperylene

Formula C20H10Br2

Mass 410.1 u

Point Group C2h

Orientation xy

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
1789 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM