1,6-bis(terthiophen-5-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione (C38H18O2S8) - excitons of #1074

CAM-B3LYP def2-TZVP 96 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Bu 4.419 1.644 eV
▸ S2 Ag 0.000 1.998 eV
▸ S3 Ag 0.000 2.484 eV
▸ S4 Bu 0.433 2.753 eV
▸ S5 Bu 0.012 3.026 eV
▸ S6 Ag 0.000 3.200 eV
▸ S7 Au 0.000 3.289 eV
▸ S8 Bg 0.000 3.290 eV
▸ S9 Ag 0.000 3.381 eV
▸ S10 Bu 0.679 3.454 eV
▸ S11 Ag 0.000 3.526 eV
▸ S12 Bu 0.140 3.602 eV
▸ S13 Ag 0.000 3.627 eV
▸ S14 Bu 0.032 4.099 eV
▸ S15 Ag 0.000 4.135 eV
▸ S16 Bu 0.022 4.185 eV
▸ S17 Ag 0.000 4.188 eV
▸ S18 Bu 0.004 4.326 eV
▸ S19 Bu 0.085 4.405 eV
▸ S20 Ag 0.000 4.405 eV
▸ S21 Ag 0.000 4.447 eV
▸ S22 Bu 0.039 4.472 eV
▸ S23 Ag 0.000 4.489 eV
▸ S24 Ag 0.000 4.590 eV
▸ S25 Bu 0.064 4.675 eV
▸ S26 Bu 0.150 4.871 eV
▸ S27 Ag 0.000 4.900 eV
▸ S28 Ag 0.000 4.994 eV
▸ S29 Au 0.000 5.012 eV
▸ S30 Bu 0.200 5.060 eV
▸ S31 Bg 0.000 5.099 eV
▸ S32 Au 0.000 5.103 eV
▸ S33 Ag 0.000 5.139 eV
▸ S34 Ag 0.000 5.164 eV
▸ S35 Bg 0.000 5.177 eV
▸ S36 Bu 0.026 5.185 eV
▸ S37 Au 0.000 5.200 eV
▸ S38 Bu 0.057 5.271 eV
▸ S39 Ag 0.000 5.293 eV
▸ S40 Bu 0.030 5.308 eV
▸ S41 Bu 0.027 5.318 eV
▸ S42 Ag 0.000 5.401 eV
▸ S43 Bu 0.559 5.410 eV
▸ S44 Au 0.000 5.440 eV
▸ S45 Bg 0.000 5.446 eV
▸ S46 Bu 0.144 5.460 eV
▸ S47 Ag 0.000 5.491 eV
▸ S48 Au 0.000 5.492 eV
▸ S49 Bg 0.000 5.495 eV
▸ S50 Au 0.000 5.537 eV
▸ S51 Bg 0.000 5.538 eV
▸ S52 Bu 0.074 5.556 eV
▸ S53 Bu 0.133 5.585 eV
▸ S54 Ag 0.000 5.593 eV
▸ S55 Ag 0.000 5.638 eV
▸ S56 Au 0.000 5.647 eV
▸ S57 Bg 0.000 5.647 eV
▸ S58 Bu 0.086 5.680 eV
▸ S59 Bu 0.393 5.729 eV
▸ S60 Ag 0.000 5.736 eV
▸ S61 Ag 0.000 5.782 eV
▸ S62 Au 0.001 5.791 eV
▸ S63 Bg 0.000 5.792 eV
▸ S64 Bu 0.129 5.836 eV
▸ S65 Ag 0.000 5.840 eV
▸ S66 Bg 0.000 5.971 eV
▸ S67 Au 0.001 5.973 eV
▸ S68 Ag 0.000 5.987 eV
▸ S69 Bu 0.061 6.004 eV
▸ S70 Au 0.000 6.096 eV
▸ S71 Bg 0.000 6.100 eV
▸ S72 Au 0.000 6.101 eV
▸ S73 Bg 0.000 6.107 eV
▸ S74 Bu 0.078 6.121 eV
▸ S75 Ag 0.000 6.146 eV
▸ S76 Au 0.001 6.225 eV
▸ S77 Bg 0.000 6.244 eV
▸ S78 Bu 0.292 6.255 eV
▸ S79 Bg 0.000 6.288 eV
▸ S80 Au 0.000 6.294 eV
▸ S81 Bu 0.003 6.313 eV
▸ S82 Ag 0.000 6.318 eV
▸ S83 Bg 0.000 6.352 eV
▸ S84 Au 0.000 6.356 eV
▸ S85 Ag 0.000 6.365 eV
▸ S86 Au 0.002 6.368 eV
▸ S87 Bg 0.000 6.384 eV
▸ S88 Bu 0.134 6.422 eV
▸ S89 Bu 0.023 6.447 eV
▸ S90 Ag 0.000 6.459 eV
▸ S91 Ag 0.000 6.470 eV
▸ S92 Bg 0.000 6.489 eV
▸ S93 Au 0.000 6.499 eV
▸ S94 Bg 0.000 6.522 eV
▸ S95 Bu 0.064 6.525 eV
▸ S96 Ag 0.000 6.526 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -130464.33

Code Orca 6.1.0

Author Peter Puschnig

Date 2026-08-22 15:48:56

Added 2026-08-23 15:19:15

Legacy ID None

System

Full Name 1,6-bis(terthiophen-5-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione

Short Name Q6T

Formula C38H18O2S8

Mass 763.0 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
1071 B3LYP cc-pVTZ NWChem 0.0 0.0
1074 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM