Tricyclo[7.4.1.04,14]tetradeca-1(14),2,4,6,8,10,12-heptaene (C14H10) - #1632

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 A1 0 2.059 eV
LUMO+2 A2 0 0.357 eV
LUMO+1 B1 0 -0.345 eV
LUMO ● B1 0 -1.481 eV
HOMO ● A2 2 -6.178 eV
HOMO-1 B1 2 -7.563 eV
HOMO-2 A2 2 -9.042 eV
HOMO-3 B1 2 -9.828 eV
HOMO-4 B2 2 -10.607 eV
HOMO-5 B1 2 -11.206 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -14666.59

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:10:32

Legacy ID None

System

Full Name Tricyclo[7.4.1.04,14]tetradeca-1(14),2,4,6,8,10,12-heptaene

Short Name cyclopenta[ef]heptalene

Formula C14H10

Mass 178.2 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
1632 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM