16,32-Dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28,30-pentadecaene (C30H16S2) - excitons of #1955

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.335 3.063 eV
▸ S2 Ag 0.000 3.430 eV
▸ S3 Ag 0.000 3.675 eV
▸ S4 Bu 0.125 3.775 eV
▸ S5 Bu 0.453 4.128 eV
▸ S6 Ag 0.000 4.252 eV
▸ S7 Bu 3.780 4.481 eV
▸ S8 Bg 0.000 4.557 eV
▸ S9 Bu 0.342 4.765 eV
▸ S10 Ag 0.000 4.810 eV
▸ S11 Bu 0.496 4.955 eV
▸ S12 Ag 0.000 5.009 eV
▸ S13 Au 0.000 5.072 eV
▸ S14 Bu 0.396 5.173 eV
▸ S15 Ag 0.000 5.380 eV
▸ S16 Ag 0.000 5.440 eV
▸ S17 Bu 0.093 5.519 eV
▸ S18 Ag 0.000 5.592 eV
▸ S19 Ag 0.000 5.657 eV
▸ S20 Bu 0.008 5.663 eV
▸ S21 Ag 0.000 5.735 eV
▸ S22 Ag 0.000 5.748 eV
▸ S23 Bu 1.594 5.802 eV
▸ S24 Au 0.000 5.871 eV
▸ S25 Bg 0.000 5.909 eV
▸ S26 Bu 0.322 6.017 eV
▸ S27 Ag 0.000 6.032 eV
▸ S28 Bu 0.099 6.080 eV
▸ S29 Bu 0.159 6.165 eV
▸ S30 Ag 0.000 6.275 eV
▸ S31 Bg 0.000 6.290 eV
▸ S32 Ag 0.000 6.320 eV
▸ S33 Bu 0.049 6.357 eV
▸ S34 Bu 0.116 6.371 eV
▸ S35 Bg 0.000 6.425 eV
▸ S36 Au 0.000 6.433 eV
▸ S37 Bg 0.000 6.451 eV
▸ S38 Bu 0.034 6.479 eV
▸ S39 Au 0.000 6.528 eV
▸ S40 Bu 0.052 6.611 eV
▸ S41 Au 0.001 6.636 eV
▸ S42 Bg 0.000 6.648 eV
▸ S43 Ag 0.000 6.680 eV
▸ S44 Bu 0.039 6.704 eV
▸ S45 Au 0.005 6.715 eV
▸ S46 Ag 0.000 6.720 eV
▸ S47 Bg 0.000 6.733 eV
▸ S48 Bu 0.207 6.737 eV
▸ S49 Au 0.003 6.787 eV
▸ S50 Ag 0.000 6.811 eV
▸ S51 Bg 0.000 6.811 eV
▸ S52 Au 0.000 6.822 eV
▸ S53 Bg 0.000 6.835 eV
▸ S54 Ag 0.000 6.865 eV
▸ S55 Bu 0.068 6.896 eV
▸ S56 Au 0.000 6.949 eV
▸ S57 Bg 0.000 6.952 eV
▸ S58 Ag 0.000 6.979 eV
▸ S59 Ag 0.000 7.006 eV
▸ S60 Au 0.001 7.047 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53029.33

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:18:43

Legacy ID None

System

Full Name 16,32-Dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28,30-pentadecaene

Short Name CID53308489

Formula C30H16S2

Mass 440.6 u

Point Group C2h

Orientation xy

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
1955 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM