1-Nitrobenzo[a]pyrene (C20H11NO2) - #1155

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 0.269 eV
LUMO+2 A 0 -0.451 eV
LUMO+1 A 0 -0.557 eV
LUMO ● A 0 -1.765 eV
HOMO ● A 2 -7.047 eV
HOMO-1 A 2 -8.061 eV
HOMO-2 A 2 -8.863 eV
HOMO-3 A 2 -9.077 eV
HOMO-4 A 2 -9.755 eV
HOMO-5 A 2 -9.898 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -26489.15

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:29:05

Legacy ID None

System

Full Name 1-Nitrobenzo[a]pyrene

Short Name 1-nitrobenzo(a)pyrene

Formula C20H11NO2

Mass 297.3 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
1155 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM