15-Azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (C14H9N) - #1355

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 B1 0 1.922 eV
LUMO+2 A1 0 1.903 eV
LUMO+1 B1 0 0.430 eV
LUMO ● A2 0 -0.224 eV
HOMO ● B1 2 -6.790 eV
HOMO-1 A2 2 -7.397 eV
HOMO-2 B1 2 -8.558 eV
HOMO-3 A2 2 -8.981 eV
HOMO-4 B1 2 -9.915 eV
HOMO-5 B2 2 -10.738 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -16142.31

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:05:35

Legacy ID None

System

Full Name 15-Azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

Short Name 4,5-epiminophenanthrene

Formula C14H9N

Mass 191.2 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
1355 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM