TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.293 | 3.079 eV |
| ▸ | S2 | A | 0.057 | 3.282 eV |
| ▸ | S3 | B | 0.043 | 3.478 eV |
| ▸ | S4 | A | 0.043 | 3.520 eV |
| ▸ | S5 | A | 0.015 | 3.714 eV |
| ▸ | S6 | B | 0.007 | 3.727 eV |
| ▸ | S7 | B | 0.237 | 4.069 eV |
| ▸ | S8 | A | 0.001 | 4.371 eV |
| ▸ | S9 | B | 0.078 | 4.417 eV |
| ▸ | S10 | B | 0.062 | 4.556 eV |
| ▸ | S11 | A | 0.058 | 4.562 eV |
| ▸ | S12 | A | 0.025 | 4.941 eV |
| ▸ | S13 | A | 0.012 | 5.052 eV |
| ▸ | S14 | B | 0.051 | 5.128 eV |
| ▸ | S15 | B | 0.003 | 5.252 eV |
| ▸ | S16 | B | 0.449 | 5.311 eV |
| ▸ | S17 | A | 0.076 | 5.327 eV |
| ▸ | S18 | A | 0.011 | 5.370 eV |
| ▸ | S19 | B | 0.063 | 5.477 eV |
| ▸ | S20 | A | 0.042 | 5.488 eV |
| ▸ | S21 | B | 0.108 | 5.602 eV |
| ▸ | S22 | A | 0.000 | 5.615 eV |
| ▸ | S23 | B | 0.423 | 5.708 eV |
| ▸ | S24 | A | 0.154 | 5.738 eV |
| ▸ | S25 | B | 0.227 | 5.748 eV |
| ▸ | S26 | A | 0.191 | 5.751 eV |
| ▸ | S27 | B | 0.041 | 5.799 eV |
| ▸ | S28 | B | 0.029 | 5.812 eV |
| ▸ | S29 | A | 0.361 | 5.826 eV |
| ▸ | S30 | A | 0.009 | 5.968 eV |
| ▸ | S31 | B | 0.151 | 5.970 eV |
| ▸ | S32 | B | 0.054 | 6.060 eV |
| ▸ | S33 | A | 0.110 | 6.090 eV |
| ▸ | S34 | B | 0.043 | 6.120 eV |
| ▸ | S35 | A | 0.005 | 6.175 eV |
| ▸ | S36 | B | 0.010 | 6.220 eV |
| ▸ | S37 | A | 0.025 | 6.247 eV |
| ▸ | S38 | A | 0.112 | 6.266 eV |
| ▸ | S39 | B | 0.022 | 6.340 eV |
| ▸ | S40 | A | 0.005 | 6.349 eV |
| ▸ | S41 | B | 0.032 | 6.381 eV |
| ▸ | S42 | A | 0.069 | 6.383 eV |
| ▸ | S43 | A | 0.148 | 6.436 eV |
| ▸ | S44 | A | 0.023 | 6.547 eV |
| ▸ | S45 | B | 0.001 | 6.551 eV |
| ▸ | S46 | A | 0.006 | 6.599 eV |
| ▸ | S47 | B | 0.004 | 6.606 eV |
| ▸ | S48 | B | 0.008 | 6.760 eV |
| ▸ | S49 | B | 0.180 | 6.795 eV |
| ▸ | S50 | A | 0.164 | 6.805 eV |
| ▸ | S51 | B | 0.011 | 6.846 eV |
| ▸ | S52 | A | 0.052 | 6.865 eV |
| ▸ | S53 | B | 0.078 | 6.877 eV |
| ▸ | S54 | B | 0.012 | 6.927 eV |
| ▸ | S55 | A | 0.000 | 6.960 eV |
| ▸ | S56 | A | 0.008 | 6.966 eV |
| ▸ | S57 | B | 0.020 | 6.967 eV |
| ▸ | S58 | B | 0.001 | 6.996 eV |
| ▸ | S59 | A | 0.213 | 7.000 eV |
| ▸ | S60 | B | 0.086 | 7.039 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38946.61
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:39:43
Added 2026-09-14 08:39:49
Legacy ID None
System
Full Name 1-[(9,10-Dioxoanthracen-1-yl)amino]anthracene-9,10-dione
Short Name anthrimide
PubChem CID 6700
Formula C28H15NO4
Mass 429.4 u
Point Group C2
Orientation yz
Aliases
1,1'-Azanediylbis(anthracene-9,10-dione)
1,1'-Azanediyldi(anthracene-9,10-dione)
1,1'-IMINOBIS-9,10-ANTHRACENEDIONE
1,1'-Iminodianthra-9,10-quinone
1,1'-Iminodianthraquinone
1,1'Iminodianthraquinone
1-[(9,10-dioxo-1-anthryl)amino]anthracene-9,10-dione
1-[(9,10-dioxoanthryl)amino]anthracene-9,10-dione
9,10-Anthracenedione, 1,1'-iminobis-
ANTHRAQUINONE, 1,1'-IMINODI-
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1999 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix