1-Pyren-1-yltetrazole (C17H10N4) - #1110

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A 0 0.646 eV
LUMO+2 A 0 0.339 eV
LUMO+1 A 0 -0.392 eV
LUMO ● A 0 -1.257 eV
HOMO ● A 2 -7.324 eV
HOMO-1 A 2 -8.310 eV
HOMO-2 A 2 -9.125 eV
HOMO-3 A 2 -9.480 eV
HOMO-4 A 2 -9.860 eV
HOMO-5 A 2 -10.098 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23738.28

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:20:07

Legacy ID None

System

Full Name 1-Pyren-1-yltetrazole

Short Name 1-Pyren-1-yl-1H-tetrazole

Formula C17H10N4

Mass 270.3 u

Point Group C1

Orientation xy

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
1110 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM