10,13-Diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,14,16,18-heptaene-3,11,12,20-tetrone (C18H8N2O4) - #1493

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A2 0 0.266 eV
LUMO+2 B1 0 -0.578 eV
LUMO+1 B1 0 -1.383 eV
LUMO ● A2 0 -2.321 eV
HOMO ● B1 2 -8.099 eV
HOMO-1 A2 2 -8.725 eV
HOMO-2 B2 2 -9.081 eV
HOMO-3 B1 2 -9.366 eV
HOMO-4 A2 2 -9.367 eV
HOMO-5 A1 2 -9.537 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29952.85

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:37:14

Legacy ID None

System

Full Name 10,13-Diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,14,16,18-heptaene-3,11,12,20-tetrone

Short Name CID14740880

Formula C18H8N2O4

Mass 316.3 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
1493 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM