Anthra[2,3-g][1,2,3,4]benzotetrazine (C18H10N4) - #1559

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2 0 0.360 eV
LUMO+2 A2 0 -0.723 eV
LUMO+1 B2 0 -0.992 eV
LUMO ● B2 0 -2.550 eV
HOMO ● A2 2 -6.846 eV
HOMO-1 A1 2 -8.031 eV
HOMO-2 A2 2 -8.559 eV
HOMO-3 B2 2 -8.702 eV
HOMO-4 B1 2 -9.801 eV
HOMO-5 A2 2 -9.940 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -24773.20

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:54:50

Legacy ID None

System

Full Name Anthra[2,3-g][1,2,3,4]benzotetrazine

Short Name anthra[2,3-g][1,2,3,4]benzotetrazine

Formula C18H10N4

Mass 282.3 u

Point Group C2v

Orientation zx

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
1559 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM