5,20-Diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-2,12,17,27-tetrone (C28H14N2O4) - #1988

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 Bg 0 -0.437 eV
LUMO+2 Au 0 -0.916 eV
LUMO+1 Au 0 -1.185 eV
LUMO ● Bg 0 -2.665 eV
HOMO ● Au 2 -7.565 eV
HOMO-1 Bg 2 -7.620 eV
HOMO-2 Bu 2 -8.912 eV
HOMO-3 Ag 2 -8.915 eV
HOMO-4 Bg 2 -8.997 eV
HOMO-5 Au 2 -9.002 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40421.66

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:34:23

Legacy ID None

System

Full Name 5,20-Diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-2,12,17,27-tetrone

Short Name CID78143

Formula C28H14N2O4

Mass 442.4 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
1988 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM