2,7-Di-4-pyridinylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone (C24H12N4O4) - excitons of #1863

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES Orbitals Excitons

▸ S1 Au 0.592 3.980 eV
▸ S2 Bg 0.000 4.046 eV
▸ S3 Bu 0.045 4.159 eV
▸ S4 Bu 0.008 4.186 eV
▸ S5 Ag 0.000 4.412 eV
▸ S6 Au 0.001 4.576 eV
▸ S7 Ag 0.000 4.781 eV
▸ S8 Au 0.000 4.803 eV
▸ S9 Bg 0.000 4.818 eV
▸ S10 Bu 0.045 4.995 eV
▸ S11 Ag 0.000 5.039 eV
▸ S12 Au 0.000 5.044 eV
▸ S13 Bg 0.000 5.114 eV
▸ S14 Bu 0.008 5.114 eV
▸ S15 Bg 0.000 5.307 eV
▸ S16 Bg 0.000 5.426 eV
▸ S17 Bu 0.002 5.454 eV
▸ S18 Au 0.000 5.505 eV
▸ S19 Ag 0.000 5.505 eV
▸ S20 Bg 0.000 5.645 eV
▸ S21 Bg 0.000 5.715 eV
▸ S22 Bu 0.090 5.715 eV
▸ S23 Ag 0.000 5.797 eV
▸ S24 Ag 0.000 6.115 eV
▸ S25 Bu 0.813 6.127 eV
▸ S26 Bg 0.000 6.221 eV
▸ S27 Au 0.016 6.259 eV
▸ S28 Ag 0.000 6.354 eV
▸ S29 Bu 0.001 6.360 eV
▸ S30 Bg 0.000 6.450 eV
▸ S31 Au 0.196 6.495 eV
▸ S32 Ag 0.000 6.519 eV
▸ S33 Bu 0.003 6.537 eV
▸ S34 Bg 0.000 6.561 eV
▸ S35 Au 0.224 6.626 eV
▸ S36 Ag 0.000 6.744 eV
▸ S37 Bu 0.001 6.758 eV
▸ S38 Ag 0.000 6.764 eV
▸ S39 Au 0.495 6.773 eV
▸ S40 Bg 0.000 6.785 eV
▸ S41 Ag 0.000 6.795 eV
▸ S42 Ag 0.000 6.899 eV
▸ S43 Au 0.001 6.899 eV
▸ S44 Bg 0.000 6.922 eV
▸ S45 Au 0.001 6.953 eV
▸ S46 Bu 0.002 6.969 eV
▸ S47 Bg 0.000 6.974 eV
▸ S48 Ag 0.000 7.065 eV
▸ S49 Bu 0.011 7.098 eV
▸ S50 Bu 0.006 7.117 eV
▸ S51 Bg 0.000 7.151 eV
▸ S52 Au 0.180 7.156 eV
▸ S53 Ag 0.000 7.175 eV
▸ S54 Au 0.375 7.192 eV
▸ S55 Bg 0.000 7.193 eV
▸ S56 Au 0.188 7.197 eV
▸ S57 Ag 0.000 7.202 eV
▸ S58 Au 0.072 7.255 eV
▸ S59 Ag 0.000 7.256 eV
▸ S60 Bu 0.000 7.275 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39220.70

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 09:40:06

Added 2026-09-14 07:34:43

Legacy ID None

System

Full Name 2,7-Di-4-pyridinylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

Short Name CID1381898

PubChem CID 1381898

Formula C24H12N4O4

Mass 420.4 u

Point Group C2h

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
1863 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM