Octacyclo[20.12.0.02,15.04,13.06,11.016,21.024,33.026,31]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene (C34H20) - excitons of #2000

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2 0.008 3.314 eV
▸ S2 A1 0.004 3.413 eV
▸ S3 A1 0.036 3.542 eV
▸ S4 B2 0.186 3.870 eV
▸ S5 B2 1.598 3.966 eV
▸ S6 A1 0.008 4.295 eV
▸ S7 B2 1.765 4.621 eV
▸ S8 A1 0.000 4.674 eV
▸ S9 B2 0.311 4.759 eV
▸ S10 A1 0.100 4.853 eV
▸ S11 B2 0.085 4.945 eV
▸ S12 A1 1.105 4.964 eV
▸ S13 A1 0.316 5.001 eV
▸ S14 B2 0.038 5.094 eV
▸ S15 A1 0.053 5.331 eV
▸ S16 B2 0.283 5.364 eV
▸ S17 B2 0.561 5.607 eV
▸ S18 A1 0.668 5.643 eV
▸ S19 A1 0.040 5.680 eV
▸ S20 B2 0.022 5.686 eV
▸ S21 A1 0.025 5.792 eV
▸ S22 B2 0.005 5.823 eV
▸ S23 B2 0.127 5.888 eV
▸ S24 B2 0.079 6.015 eV
▸ S25 A1 0.003 6.055 eV
▸ S26 A1 0.376 6.099 eV
▸ S27 B2 0.618 6.139 eV
▸ S28 A1 0.169 6.151 eV
▸ S29 B2 0.066 6.203 eV
▸ S30 A2 0.000 6.286 eV
▸ S31 A1 0.006 6.320 eV
▸ S32 A2 0.000 6.322 eV
▸ S33 B1 0.000 6.356 eV
▸ S34 B2 0.017 6.373 eV
▸ S35 A1 0.053 6.427 eV
▸ S36 A1 0.043 6.455 eV
▸ S37 B1 0.000 6.488 eV
▸ S38 B2 0.049 6.501 eV
▸ S39 B2 0.005 6.569 eV
▸ S40 A2 0.000 6.597 eV
▸ S41 B1 0.000 6.617 eV
▸ S42 A1 0.053 6.620 eV
▸ S43 B2 0.006 6.622 eV
▸ S44 A2 0.000 6.647 eV
▸ S45 A1 0.023 6.669 eV
▸ S46 B1 0.000 6.696 eV
▸ S47 B2 0.008 6.714 eV
▸ S48 A1 0.018 6.735 eV
▸ S49 B2 0.006 6.775 eV
▸ S50 A2 0.000 6.827 eV
▸ S51 A2 0.000 6.830 eV
▸ S52 B1 0.000 6.865 eV
▸ S53 A1 0.005 6.899 eV
▸ S54 B2 0.003 6.936 eV
▸ S55 B1 0.000 6.938 eV
▸ S56 A1 0.051 7.043 eV
▸ S57 B2 0.003 7.071 eV
▸ S58 A1 0.219 7.078 eV
▸ S59 B1 0.000 7.127 eV
▸ S60 A1 0.010 7.165 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35569.82

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:40:23

Legacy ID None

System

Full Name Octacyclo[20.12.0.02,15.04,13.06,11.016,21.024,33.026,31]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene

Short Name benz[j]heptaphene

Formula C34H20

Mass 428.5 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
2000 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM