15-Azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (C14H9N) - excitons of #1355

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES

▸ S1 A1 0.000 4.235 eV
▸ S2 B2 0.205 4.330 eV
▸ S3 B2 0.077 5.313 eV
▸ S4 A1 0.307 5.324 eV
▸ S5 B2 0.341 5.683 eV
▸ S6 B1 0.000 6.063 eV
▸ S7 A1 0.001 6.101 eV
▸ S8 B2 0.992 6.278 eV
▸ S9 A1 0.008 6.389 eV
▸ S10 B2 0.661 6.469 eV
▸ S11 A1 0.259 6.509 eV
▸ S12 A2 0.000 6.887 eV
▸ S13 A2 0.000 6.993 eV
▸ S14 B1 0.000 6.993 eV
▸ S15 B2 0.000 7.117 eV
▸ S16 A1 0.042 7.144 eV
▸ S17 B1 0.000 7.145 eV
▸ S18 A2 0.000 7.251 eV
▸ S19 B1 0.001 7.377 eV
▸ S20 B1 0.001 7.473 eV
▸ S21 B2 0.000 7.500 eV
▸ S22 A2 0.000 7.506 eV
▸ S23 B1 0.012 7.560 eV
▸ S24 A1 0.249 7.695 eV
▸ S25 B2 0.343 7.706 eV
▸ S26 A2 0.000 7.757 eV
▸ S27 A2 0.000 7.840 eV
▸ S28 B1 0.000 7.880 eV
▸ S29 B1 0.009 7.988 eV
▸ S30 B2 0.289 8.004 eV
▸ S31 A1 0.222 8.025 eV
▸ S32 A2 0.000 8.032 eV
▸ S33 A1 0.213 8.074 eV
▸ S34 A2 0.000 8.081 eV
▸ S35 B1 0.006 8.092 eV
▸ S36 A2 0.000 8.190 eV
▸ S37 B1 0.001 8.342 eV
▸ S38 A2 0.000 8.388 eV
▸ S39 B2 0.016 8.429 eV
▸ S40 B1 0.000 8.458 eV
▸ S41 A2 0.000 8.514 eV
▸ S42 B1 0.000 8.628 eV
▸ S43 A1 0.774 8.719 eV
▸ S44 A2 0.000 8.737 eV
▸ S45 B1 0.007 8.739 eV
▸ S46 A2 0.000 8.757 eV
▸ S47 B1 0.000 8.778 eV
▸ S48 A2 0.000 8.799 eV
▸ S49 B1 0.000 8.850 eV
▸ S50 B2 0.164 8.856 eV
▸ S51 B1 0.000 8.940 eV
▸ S52 A1 0.052 8.945 eV
▸ S53 B1 0.003 8.970 eV
▸ S54 A2 0.000 8.981 eV
▸ S55 B2 0.087 9.026 eV
▸ S56 A2 0.000 9.031 eV
▸ S57 A2 0.000 9.133 eV
▸ S58 A2 0.000 9.206 eV
▸ S59 B1 0.020 9.212 eV
▸ S60 A1 0.011 9.276 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -16142.31

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:05:35

Legacy ID None

System

Full Name 15-Azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

Short Name 4,5-epiminophenanthrene

Formula C14H9N

Mass 191.2 u

Point Group C2v

Orientation yz

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
1355 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM