10,13-Diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,14,16,18-heptaene-3,20-dione (C18H12N2O2) - excitons of #1494

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B 0.206 2.959 eV
▸ S2 B 0.176 3.119 eV
▸ S3 A 0.009 3.585 eV
▸ S4 A 0.029 3.653 eV
▸ S5 A 0.055 4.312 eV
▸ S6 B 0.088 4.834 eV
▸ S7 B 0.714 4.900 eV
▸ S8 A 0.065 5.153 eV
▸ S9 B 0.522 5.329 eV
▸ S10 B 0.014 5.517 eV
▸ S11 A 0.001 5.562 eV
▸ S12 A 0.001 5.604 eV
▸ S13 B 0.006 5.766 eV
▸ S14 B 0.003 6.025 eV
▸ S15 A 0.015 6.034 eV
▸ S16 B 0.176 6.227 eV
▸ S17 A 0.000 6.458 eV
▸ S18 B 0.012 6.537 eV
▸ S19 A 0.003 6.572 eV
▸ S20 B 0.001 6.724 eV
▸ S21 B 0.011 6.748 eV
▸ S22 A 0.000 6.753 eV
▸ S23 A 0.066 6.798 eV
▸ S24 A 0.001 6.884 eV
▸ S25 B 0.000 6.898 eV
▸ S26 A 0.015 6.958 eV
▸ S27 B 0.018 7.040 eV
▸ S28 B 0.930 7.061 eV
▸ S29 A 0.000 7.082 eV
▸ S30 A 0.005 7.118 eV
▸ S31 A 0.002 7.148 eV
▸ S32 B 0.000 7.187 eV
▸ S33 B 0.003 7.235 eV
▸ S34 A 0.006 7.361 eV
▸ S35 A 0.000 7.404 eV
▸ S36 A 0.034 7.423 eV
▸ S37 B 0.001 7.500 eV
▸ S38 B 0.004 7.548 eV
▸ S39 A 0.007 7.558 eV
▸ S40 B 0.001 7.632 eV
▸ S41 B 0.017 7.666 eV
▸ S42 B 0.002 7.739 eV
▸ S43 A 0.667 7.779 eV
▸ S44 A 0.456 7.797 eV
▸ S45 B 0.000 7.846 eV
▸ S46 B 0.001 7.931 eV
▸ S47 B 0.011 7.975 eV
▸ S48 A 0.042 7.991 eV
▸ S49 A 0.008 8.014 eV
▸ S50 A 0.028 8.026 eV
▸ S51 A 0.018 8.062 eV
▸ S52 B 0.009 8.077 eV
▸ S53 B 0.053 8.085 eV
▸ S54 B 0.063 8.107 eV
▸ S55 B 0.024 8.155 eV
▸ S56 B 0.159 8.177 eV
▸ S57 A 0.001 8.178 eV
▸ S58 A 0.066 8.187 eV
▸ S59 A 0.010 8.214 eV
▸ S60 A 0.001 8.238 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25923.11

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:37:31

Legacy ID None

System

Full Name 10,13-Diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,14,16,18-heptaene-3,20-dione

Short Name CID14740884

Formula C18H12N2O2

Mass 288.3 u

Point Group C2

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
1494 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM