2,3-Diazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(22),2,4(21),5,7(20),8,10(19),11,13(18),14,16,23-dodecaene (C22H10N2) - excitons of #1636

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES

▸ S1 B1 0.004 3.286 eV
▸ S2 A1 0.017 3.619 eV
▸ S3 B2 0.012 3.895 eV
▸ S4 A2 0.000 4.208 eV
▸ S5 B2 0.299 4.680 eV
▸ S6 A1 0.310 4.684 eV
▸ S7 B2 0.001 4.832 eV
▸ S8 B2 0.610 4.994 eV
▸ S9 A1 0.287 5.024 eV
▸ S10 A1 0.369 5.089 eV
▸ S11 B2 0.030 5.214 eV
▸ S12 A1 0.081 5.288 eV
▸ S13 B2 0.312 5.344 eV
▸ S14 B1 0.002 5.516 eV
▸ S15 A2 0.000 5.714 eV
▸ S16 A1 0.170 5.716 eV
▸ S17 B2 0.017 5.814 eV
▸ S18 A2 0.000 5.883 eV
▸ S19 A1 0.016 5.901 eV
▸ S20 A1 0.000 6.127 eV
▸ S21 B2 0.003 6.154 eV
▸ S22 A1 0.069 6.266 eV
▸ S23 A2 0.000 6.275 eV
▸ S24 B2 0.001 6.373 eV
▸ S25 A1 0.000 6.455 eV
▸ S26 B1 0.001 6.469 eV
▸ S27 B2 0.000 6.510 eV
▸ S28 B2 0.012 6.637 eV
▸ S29 A1 0.002 6.731 eV
▸ S30 B2 0.041 6.775 eV
▸ S31 B1 0.001 6.783 eV
▸ S32 A2 0.000 6.829 eV
▸ S33 A1 0.137 6.961 eV
▸ S34 B2 1.162 7.007 eV
▸ S35 B1 0.000 7.096 eV
▸ S36 A1 0.447 7.123 eV
▸ S37 A2 0.000 7.176 eV
▸ S38 A1 0.907 7.204 eV
▸ S39 B2 0.347 7.229 eV
▸ S40 B1 0.000 7.280 eV
▸ S41 B1 0.000 7.311 eV
▸ S42 A2 0.000 7.369 eV
▸ S43 B2 0.131 7.378 eV
▸ S44 A1 0.004 7.387 eV
▸ S45 B1 0.001 7.492 eV
▸ S46 B1 0.001 7.507 eV
▸ S47 A2 0.000 7.552 eV
▸ S48 A1 0.919 7.598 eV
▸ S49 B2 1.319 7.649 eV
▸ S50 A2 0.000 7.673 eV
▸ S51 B2 0.102 7.748 eV
▸ S52 A1 0.421 7.758 eV
▸ S53 B1 0.000 7.777 eV
▸ S54 A2 0.000 7.800 eV
▸ S55 A2 0.000 7.810 eV
▸ S56 B2 0.002 7.835 eV
▸ S57 B2 0.089 7.848 eV
▸ S58 B1 0.012 7.854 eV
▸ S59 A2 0.000 7.874 eV
▸ S60 A1 0.186 7.891 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25944.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:11:19

Legacy ID None

System

Full Name 2,3-Diazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(22),2,4(21),5,7(20),8,10(19),11,13(18),14,16,23-dodecaene

Short Name diazacoronene

Formula C22H10N2

Mass 302.3 u

Point Group C2v

Orientation zy

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
1636 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM