6,13-Bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (C28H18N2O4) - excitons of #1825

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A2 0.001 3.978 eV
▸ S2 B1 0.632 3.978 eV
▸ S3 B2 0.000 4.082 eV
▸ S4 A1 0.049 4.172 eV
▸ S5 A2 0.000 4.353 eV
▸ S6 B2 0.000 4.386 eV
▸ S7 B2 0.000 4.420 eV
▸ S8 A2 0.000 4.609 eV
▸ S9 A1 0.000 4.671 eV
▸ S10 B1 0.001 4.679 eV
▸ S11 B1 0.000 4.866 eV
▸ S12 A1 0.049 5.060 eV
▸ S13 B1 0.000 5.344 eV
▸ S14 A2 0.000 5.509 eV
▸ S15 B2 0.000 5.509 eV
▸ S16 B1 0.000 5.625 eV
▸ S17 A1 0.000 5.828 eV
▸ S18 B2 0.000 5.922 eV
▸ S19 A2 0.000 5.971 eV
▸ S20 A1 0.809 6.116 eV
▸ S21 A2 0.000 6.208 eV
▸ S22 B2 0.000 6.210 eV
▸ S23 A2 0.000 6.307 eV
▸ S24 B1 0.246 6.317 eV
▸ S25 A1 0.000 6.325 eV
▸ S26 A1 0.000 6.367 eV
▸ S27 B2 0.000 6.385 eV
▸ S28 A1 0.003 6.427 eV
▸ S29 B1 0.000 6.433 eV
▸ S30 A2 0.000 6.473 eV
▸ S31 B2 0.000 6.572 eV
▸ S32 A2 0.000 6.615 eV
▸ S33 B1 0.219 6.626 eV
▸ S34 A1 0.000 6.759 eV
▸ S35 B2 0.005 6.762 eV
▸ S36 B1 1.032 6.800 eV
▸ S37 B2 0.000 6.820 eV
▸ S38 A2 0.000 6.843 eV
▸ S39 A1 0.000 6.852 eV
▸ S40 A2 0.000 6.928 eV
▸ S41 B2 0.001 6.962 eV
▸ S42 A2 0.000 6.973 eV
▸ S43 B1 0.000 6.998 eV
▸ S44 B1 0.000 7.008 eV
▸ S45 A1 0.001 7.012 eV
▸ S46 B2 0.000 7.050 eV
▸ S47 B1 2.391 7.200 eV
▸ S48 A1 0.000 7.219 eV
▸ S49 A2 0.000 7.221 eV
▸ S50 B2 0.000 7.225 eV
▸ S51 A2 0.000 7.233 eV
▸ S52 B1 0.642 7.239 eV
▸ S53 A2 0.000 7.250 eV
▸ S54 A1 0.000 7.259 eV
▸ S55 B1 0.290 7.262 eV
▸ S56 A1 0.060 7.302 eV
▸ S57 B1 0.000 7.361 eV
▸ S58 A1 0.208 7.411 eV
▸ S59 B1 0.000 7.458 eV
▸ S60 B2 0.206 7.469 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40486.58

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:14:59

Legacy ID None

System

Full Name 6,13-Bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

Short Name CID1104121

Formula C28H18N2O4

Mass 446.5 u

Point Group C2v

Orientation xz

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
1825 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM