5,11-Dibromotetracene (C18H10Br2) - #1793

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 A 0 1.057 eV
LUMO+2 A 0 0.196 eV
LUMO+1 A 0 -0.010 eV
LUMO ● A 0 -1.753 eV
HOMO ● A 2 -6.605 eV
HOMO-1 A 2 -8.205 eV
HOMO-2 A 2 -8.351 eV
HOMO-3 A 2 -9.289 eV
HOMO-4 A 2 -9.292 eV
HOMO-5 A 2 -9.670 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -158915.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:59:09

Legacy ID None

System

Full Name 5,11-Dibromotetracene

Short Name 5,11-dibromotetracene

Formula C18H10Br2

Mass 386.1 u

Point Group C1

Orientation xz

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
1793 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM