16-Azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (C22H11NO2) - excitons of #1467

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.821 3.127 eV
▸ S2 B1 0.002 3.992 eV
▸ S3 B1 0.014 4.251 eV
▸ S4 B1 0.019 4.298 eV
▸ S5 B2 0.000 4.311 eV
▸ S6 B1 0.009 4.588 eV
▸ S7 A2 0.000 4.752 eV
▸ S8 A1 0.003 4.769 eV
▸ S9 A1 0.000 4.840 eV
▸ S10 B1 0.000 4.883 eV
▸ S11 B1 0.040 5.449 eV
▸ S12 B1 0.592 5.742 eV
▸ S13 A1 0.009 5.773 eV
▸ S14 B2 0.000 6.011 eV
▸ S15 A2 0.000 6.046 eV
▸ S16 A1 0.015 6.074 eV
▸ S17 B1 0.004 6.152 eV
▸ S18 A1 0.002 6.233 eV
▸ S19 A1 0.008 6.306 eV
▸ S20 B1 0.042 6.369 eV
▸ S21 B2 0.000 6.436 eV
▸ S22 B1 0.015 6.447 eV
▸ S23 A2 0.000 6.448 eV
▸ S24 B1 0.000 6.555 eV
▸ S25 B1 0.006 6.589 eV
▸ S26 A1 1.612 6.591 eV
▸ S27 A1 0.114 6.638 eV
▸ S28 A2 0.000 6.769 eV
▸ S29 A1 0.128 6.789 eV
▸ S30 A2 0.000 6.795 eV
▸ S31 B2 0.000 6.819 eV
▸ S32 A1 0.689 6.909 eV
▸ S33 B1 0.867 6.910 eV
▸ S34 B2 0.000 6.987 eV
▸ S35 B2 0.000 7.030 eV
▸ S36 A1 0.095 7.039 eV
▸ S37 B1 0.288 7.058 eV
▸ S38 A1 0.005 7.127 eV
▸ S39 A2 0.000 7.193 eV
▸ S40 B2 0.000 7.213 eV
▸ S41 A1 0.019 7.222 eV
▸ S42 A1 0.000 7.247 eV
▸ S43 A2 0.000 7.266 eV
▸ S44 B1 0.459 7.290 eV
▸ S45 A1 0.333 7.355 eV
▸ S46 A1 0.012 7.384 eV
▸ S47 A2 0.000 7.406 eV
▸ S48 B2 0.002 7.477 eV
▸ S49 A2 0.000 7.483 eV
▸ S50 A2 0.000 7.527 eV
▸ S51 B1 0.220 7.648 eV
▸ S52 A2 0.000 7.694 eV
▸ S53 B2 0.002 7.706 eV
▸ S54 A2 0.000 7.759 eV
▸ S55 A1 0.002 7.770 eV
▸ S56 B2 0.000 7.787 eV
▸ S57 B2 0.001 7.828 eV
▸ S58 B1 0.490 7.991 eV
▸ S59 A2 0.000 8.011 eV
▸ S60 A2 0.000 8.020 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28566.71

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:30:15

Legacy ID None

System

Full Name 16-Azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

Short Name CID11759047

Formula C22H11NO2

Mass 321.3 u

Point Group C2v

Orientation zx

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
1467 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM