7-METHYLDIBENZO[A,E]FLUORANTHENE (C25H16) - #1491

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 0.874 eV
LUMO+2 A 0 0.591 eV
LUMO+1 A 0 -0.257 eV
LUMO ● A 0 -1.229 eV
HOMO ● A 2 -6.755 eV
HOMO-1 A 2 -7.334 eV
HOMO-2 A 2 -7.686 eV
HOMO-3 A 2 -8.421 eV
HOMO-4 A 2 -8.959 eV
HOMO-5 A 2 -9.058 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -26172.92

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 21:12:07

Added 2026-09-10 20:36:37

Legacy ID None

System

Full Name 7-METHYLDIBENZO[A,E]FLUORANTHENE

Short Name CID146254

PubChem CID 146254

Formula C25H16

Mass 316.4 u

Point Group C1

Orientation xy

Aliases 4-methylhexacyclo[14.7.1.0^{2,7}.0^{8,24}.0^{9,14}.0^{17,22}]tetracosa-1(23),2(7),3,5,8(24),9,11,13,15,17,19,21-dodecaene
7-Methyldibenz[a,e]aceanthrylene
7-methylindeno[1,2,3-gh]tetraphene
Dibenz(a,e)aceanthrylene, 7-methyl-
Dibenz[a,e]aceanthrylene, 7-methyl-

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
1491 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM