5,7,12,14-Tetraazapentacene (C18H10N4) - #1624

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B2u 0 0.883 eV
LUMO+2 Au 0 -0.114 eV
LUMO+1 B1g 0 -0.898 eV
LUMO ● B2u 0 -2.604 eV
HOMO ● B3g 2 -7.159 eV
HOMO-1 B1g 2 -8.366 eV
HOMO-2 Au 2 -8.498 eV
HOMO-3 Ag 2 -8.718 eV
HOMO-4 B3u 2 -8.721 eV
HOMO-5 B3g 2 -9.250 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -24775.61

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:08:43

Legacy ID None

System

Full Name 5,7,12,14-Tetraazapentacene

Short Name TAP

Formula C18H10N4

Mass 282.3 u

Point Group D2h

Orientation xz

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
1624 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM