9,10-Dihydrobenzo[a]pyrene (C20H14) - #1439

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 A 0 1.427 eV
LUMO+2 A 0 0.865 eV
LUMO+1 A 0 -0.124 eV
LUMO ● A 0 -0.627 eV
HOMO ● A 2 -6.704 eV
HOMO-1 A 2 -7.205 eV
HOMO-2 A 2 -8.545 eV
HOMO-3 A 2 -8.872 eV
HOMO-4 A 2 -9.041 eV
HOMO-5 A 2 -10.218 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20955.73

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:23:43

Legacy ID None

System

Full Name 9,10-Dihydrobenzo[a]pyrene

Short Name 9,10-dihydrobenzo(a)pyrene

Formula C20H14

Mass 254.3 u

Point Group C1

Orientation xy

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
1439 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM