6,15-Dimethyltribenzo[c,f,j]naphtho[1,2,3,4-lmn][2,7]phenanthroline (C32H20N2) - #1896

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 B 0 0.421 eV
LUMO+2 A 0 -0.315 eV
LUMO+1 B 0 -0.555 eV
LUMO ● A 0 -1.512 eV
HOMO ● B 2 -7.040 eV
HOMO-1 B 2 -7.396 eV
HOMO-2 A 2 -7.685 eV
HOMO-3 A 2 -8.254 eV
HOMO-4 A 2 -8.618 eV
HOMO-5 B 2 -8.657 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -36476.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 12:18:15

Added 2026-09-14 07:51:44

Legacy ID None

System

Full Name 6,15-Dimethyltribenzo[c,f,j]naphtho[1,2,3,4-lmn][2,7]phenanthroline

Short Name CID192549

PubChem CID 192549

Formula C32H20N2

Mass 432.5 u

Point Group C2

Orientation xy

Aliases 5,20-dimethyl-15,30-diazaoctacyclo[14.14.2.0^{2,7}.0^{8,32}.0^{9,14}.0^{17,22}.0^{23,31}.0^{24,29}]dotriaconta-1(30),2(7),3,5,8(32),9,11,13,15,17(22),18,20,23(31),24,26,28-hexadecaene
6,15-Dimethyltribenzo-(c,f,j)naphtho[1,2,3,4-lmn][2,7]phenanthroline

Geometry

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Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1896 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM