7,8-Dihydro-7,8-epoxybenzo[a]pyrene (C20H12O) - #1521

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 0.870 eV
LUMO+2 A 0 0.474 eV
LUMO+1 A 0 -0.103 eV
LUMO ● A 0 -1.042 eV
HOMO ● A 2 -6.752 eV
HOMO-1 A 2 -7.782 eV
HOMO-2 A 2 -8.599 eV
HOMO-3 A 2 -8.809 eV
HOMO-4 A 2 -9.394 eV
HOMO-5 A 2 -9.698 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22969.17

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 14:19:02

Added 2026-09-10 20:45:09

Legacy ID None

System

Full Name 7,8-Dihydro-7,8-epoxybenzo[a]pyrene

Short Name CID37455

PubChem CID 37455

Formula C20H12O

Mass 268.3 u

Point Group C1

Orientation xy

Aliases 6-oxahexacyclo[11.6.2.0^{2,8}.0^{5,7}.0^{10,20}.0^{17,21}]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaene
6b,7a-dihydrobenzo[1,12]tetrapheno[8,9-b]oxirene
6b,7a-Dihydrobenzo[10,11]chryseno[1,2-b]oxirene
6B,7a-dihydrobenzo[12,1]tetrapheno[8,9-b]oxirene
7,8-Epoxy-7,8-dihydrobenzo[a]pyrene
Benzo(a)pyrene, 7,8-dihydro-7,8-epoxy-
Benzo[a]pyrene, 7,8-dihydro-7,8-epoxy-

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
1521 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM