6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one (C20H13N3O) - #1610

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 A" 0 1.017 eV
LUMO+2 A' 0 0.993 eV
LUMO+1 A" 0 0.370 eV
LUMO ● A" 0 -0.229 eV
HOMO ● A" 2 -6.848 eV
HOMO-1 A" 2 -7.008 eV
HOMO-2 A" 2 -7.803 eV
HOMO-3 A" 2 -8.543 eV
HOMO-4 A' 2 -8.579 eV
HOMO-5 A" 2 -8.643 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27457.78

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 20:35:11

Added 2026-09-10 21:05:33

Legacy ID None

System

Full Name 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

Short Name K-252C

PubChem CID 3815

Formula C20H13N3O

Mass 311.3 u

Point Group Cs

Orientation yx

Aliases 3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-12-one
3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
5H-Indolo(2,3-a)pyrrolo(3,4-C)carbazol-5-one, 6,7,12,13-tetrahydro-
5H-Indolo[2,3-a]pyrrolo(3,4-C)carbazol-5-one, 6,7,12,13-tetrahydro-
5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one, 6,7,12,13-tetrahydro-
6,7,12,13-Tetrahydro-5H-indolo-[2,3-a]pyrrolo[3,4-c]carbazol-5-one
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo(3,4-C)carbazol-5-one
STAUROSPORINE AGLYCON
staurosporinone

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1610 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM