2,7-Dibromotriphenylene (C18H10Br2) - #1781

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A1 0 1.154 eV
LUMO+2 B1 0 -0.355 eV
LUMO+1 A2 0 -0.508 eV
LUMO ● B1 0 -0.522 eV
HOMO ● A2 2 -7.583 eV
HOMO-1 B1 2 -7.868 eV
HOMO-2 A2 2 -8.423 eV
HOMO-3 B1 2 -9.028 eV
HOMO-4 A2 2 -9.683 eV
HOMO-5 B2 2 -9.764 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -158916.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:55:43

Legacy ID None

System

Full Name 2,7-Dibromotriphenylene

Short Name 2,7-dibromotriphenylene

Formula C18H10Br2

Mass 386.1 u

Point Group C2v

Orientation yz

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
1781 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM