24-(4-Bromophenyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22(27),23,25-tetradecaene (C30H17BrN6) - #2276

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 -0.014 eV
LUMO+2 A 0 -0.130 eV
LUMO+1 A 0 -1.811 eV
LUMO ● A 0 -1.853 eV
HOMO ● A 2 -6.000 eV
HOMO-1 A 2 -7.732 eV
HOMO-2 A 2 -8.338 eV
HOMO-3 A 2 -8.697 eV
HOMO-4 A 2 -8.729 eV
HOMO-5 A 2 -8.828 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -110360.62

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 21:31:30

Added 2026-09-15 10:09:56

Legacy ID None

System

Full Name 24-(4-Bromophenyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22(27),23,25-tetradecaene

Short Name CID177454644

Formula C30H17BrN6

Mass 541.4 u

Point Group C1

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
2276 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM