7,10,21,24-Tetrazanonacyclo[17.9.2.22,5.03,15.04,12.06,10.016,29.020,24.026,30]dotriaconta-1(28),2,4,6,12,14,16(29),17,19(30),20,26,31-dodecaene-11,25-dione (C28H16N4O2) - #1991

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 Au 0 -0.251 eV
LUMO+2 Au 0 -0.484 eV
LUMO+1 Au 0 -0.580 eV
LUMO ● Bg 0 -2.365 eV
HOMO ● Au 2 -6.921 eV
HOMO-1 Bg 2 -8.179 eV
HOMO-2 Au 2 -8.465 eV
HOMO-3 Bg 2 -8.881 eV
HOMO-4 Au 2 -9.058 eV
HOMO-5 Bg 2 -9.123 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39339.33

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:36:11

Legacy ID None

System

Full Name 7,10,21,24-Tetrazanonacyclo[17.9.2.22,5.03,15.04,12.06,10.016,29.020,24.026,30]dotriaconta-1(28),2,4,6,12,14,16(29),17,19(30),20,26,31-dodecaene-11,25-dione

Short Name CID89115818

Formula C28H16N4O2

Mass 440.5 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
1991 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM