12-Azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (C20H13N) - #1107

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 A2 0 1.336 eV
LUMO+2 B1 0 0.214 eV
LUMO+1 A2 0 0.030 eV
LUMO ● B1 0 -0.093 eV
HOMO ● A2 2 -6.845 eV
HOMO-1 B1 2 -6.920 eV
HOMO-2 A2 2 -7.969 eV
HOMO-3 B1 2 -8.687 eV
HOMO-4 B1 2 -9.034 eV
HOMO-5 A2 2 -9.549 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22429.79

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 09:29:49

Legacy ID None

System

Full Name 12-Azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

Short Name 1,2:7,8-dibenzocarbazole

Formula C20H13N

Mass 267.3 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
1107 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM