Octacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene (C32H18) - excitons of #2011

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.006 3.277 eV
▸ S2 B2 1.004 3.282 eV
▸ S3 A1 0.073 3.719 eV
▸ S4 B2 0.039 4.094 eV
▸ S5 B2 1.977 4.124 eV
▸ S6 B2 0.003 4.468 eV
▸ S7 A1 0.001 4.526 eV
▸ S8 A1 0.036 4.703 eV
▸ S9 B2 0.299 4.775 eV
▸ S10 A1 0.003 4.821 eV
▸ S11 B2 0.052 4.912 eV
▸ S12 B2 0.017 5.041 eV
▸ S13 A1 0.105 5.123 eV
▸ S14 A1 0.242 5.222 eV
▸ S15 B2 2.285 5.314 eV
▸ S16 A1 0.018 5.463 eV
▸ S17 B2 0.249 5.649 eV
▸ S18 A1 0.019 5.650 eV
▸ S19 B2 0.002 5.750 eV
▸ S20 A1 0.001 5.811 eV
▸ S21 B2 0.014 5.914 eV
▸ S22 A1 0.123 5.939 eV
▸ S23 B2 0.008 5.952 eV
▸ S24 A1 0.965 6.074 eV
▸ S25 B2 0.231 6.239 eV
▸ S26 A1 0.000 6.257 eV
▸ S27 B1 0.000 6.267 eV
▸ S28 B2 0.031 6.359 eV
▸ S29 B1 0.000 6.369 eV
▸ S30 A1 0.000 6.391 eV
▸ S31 B2 0.027 6.397 eV
▸ S32 B2 0.075 6.465 eV
▸ S33 A2 0.000 6.482 eV
▸ S34 A1 0.085 6.485 eV
▸ S35 A1 0.000 6.559 eV
▸ S36 B2 0.222 6.567 eV
▸ S37 A2 0.000 6.578 eV
▸ S38 B1 0.000 6.629 eV
▸ S39 A2 0.000 6.641 eV
▸ S40 B2 0.012 6.651 eV
▸ S41 A1 0.003 6.702 eV
▸ S42 B1 0.000 6.709 eV
▸ S43 A2 0.000 6.713 eV
▸ S44 A1 0.000 6.730 eV
▸ S45 B1 0.000 6.811 eV
▸ S46 B2 0.185 6.811 eV
▸ S47 A1 0.080 6.892 eV
▸ S48 B1 0.000 6.901 eV
▸ S49 A1 0.001 6.930 eV
▸ S50 B2 0.017 6.952 eV
▸ S51 A1 0.090 6.959 eV
▸ S52 A2 0.000 6.969 eV
▸ S53 A2 0.000 6.985 eV
▸ S54 B1 0.002 7.066 eV
▸ S55 B2 0.013 7.072 eV
▸ S56 A2 0.000 7.196 eV
▸ S57 B2 0.053 7.210 eV
▸ S58 A1 0.112 7.224 eV
▸ S59 A2 0.000 7.233 eV
▸ S60 A1 0.092 7.262 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33463.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:45:34

Legacy ID None

System

Full Name Octacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene

Short Name benzo(xyz)heptaphene

Formula C32H18

Mass 402.5 u

Point Group C2v

Orientation yz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

ID XC Functional Basis Set Code Charge Spin Casida Legacy
2011 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM