2,7-Dimethylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone (C16H10N2O4) - #1611

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 Au 0 0.101 eV
LUMO+2 Ag 0 -0.356 eV
LUMO+1 Bu 0 -0.635 eV
LUMO ● Bg 0 -2.563 eV
HOMO ● Au 2 -8.615 eV
HOMO-1 Bu 2 -9.320 eV
HOMO-2 Bg 2 -9.589 eV
HOMO-3 Ag 2 -9.659 eV
HOMO-4 Bu 2 -9.766 eV
HOMO-5 Au 2 -9.768 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27913.93

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 17:38:55

Added 2026-09-10 21:05:50

Legacy ID None

System

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

Short Name MeNTCDI

PubChem CID 2762446

Formula C16H10N2O4

Mass 294.3 u

Point Group C2h

Orientation yz

Aliases 6,13-dimethyl-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-dimethyl-

Geometry

Substrate

Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1611 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM