TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.019 | 3.645 eV |
| ▸ | S2 | — | 0.032 | 4.019 eV |
| ▸ | S3 | — | 0.021 | 4.063 eV |
| ▸ | S4 | — | 0.009 | 4.546 eV |
| ▸ | S5 | — | 0.050 | 4.568 eV |
| ▸ | S6 | — | 0.000 | 4.597 eV |
| ▸ | S7 | — | 0.141 | 4.715 eV |
| ▸ | S8 | — | 0.020 | 4.776 eV |
| ▸ | S9 | — | 0.092 | 4.913 eV |
| ▸ | S10 | — | 1.596 | 5.046 eV |
| ▸ | S11 | — | 0.028 | 5.298 eV |
| ▸ | S12 | — | 0.462 | 5.380 eV |
| ▸ | S13 | — | 0.174 | 5.572 eV |
| ▸ | S14 | — | 0.229 | 5.682 eV |
| ▸ | S15 | — | 0.199 | 5.720 eV |
| ▸ | S16 | — | 0.149 | 5.876 eV |
| ▸ | S17 | — | 0.082 | 5.948 eV |
| ▸ | S18 | — | 0.153 | 5.986 eV |
| ▸ | S19 | — | 0.023 | 6.123 eV |
| ▸ | S20 | — | 0.132 | 6.201 eV |
| ▸ | S21 | — | 0.004 | 6.328 eV |
| ▸ | S22 | — | 0.059 | 6.377 eV |
| ▸ | S23 | — | 0.017 | 6.465 eV |
| ▸ | S24 | — | 0.010 | 6.572 eV |
| ▸ | S25 | — | 0.009 | 6.651 eV |
| ▸ | S26 | — | 0.149 | 6.673 eV |
| ▸ | S27 | — | 0.521 | 6.735 eV |
| ▸ | S28 | — | 0.038 | 6.764 eV |
| ▸ | S29 | — | 0.069 | 6.802 eV |
| ▸ | S30 | — | 0.011 | 6.834 eV |
| ▸ | S31 | — | 0.156 | 6.900 eV |
| ▸ | S32 | — | 0.021 | 6.931 eV |
| ▸ | S33 | — | 0.062 | 6.980 eV |
| ▸ | S34 | — | 0.003 | 7.030 eV |
| ▸ | S35 | — | 0.004 | 7.051 eV |
| ▸ | S36 | — | 0.423 | 7.081 eV |
| ▸ | S37 | — | 0.150 | 7.092 eV |
| ▸ | S38 | — | 0.021 | 7.138 eV |
| ▸ | S39 | — | 0.006 | 7.217 eV |
| ▸ | S40 | — | 0.003 | 7.225 eV |
| ▸ | S41 | — | 0.055 | 7.252 eV |
| ▸ | S42 | — | 0.014 | 7.280 eV |
| ▸ | S43 | — | 0.004 | 7.324 eV |
| ▸ | S44 | — | 0.010 | 7.352 eV |
| ▸ | S45 | — | 0.002 | 7.384 eV |
| ▸ | S46 | — | 0.006 | 7.390 eV |
| ▸ | S47 | — | 0.005 | 7.448 eV |
| ▸ | S48 | — | 0.001 | 7.511 eV |
| ▸ | S49 | — | 0.052 | 7.521 eV |
| ▸ | S50 | — | 0.010 | 7.541 eV |
| ▸ | S51 | — | 0.006 | 7.570 eV |
| ▸ | S52 | — | 0.181 | 7.593 eV |
| ▸ | S53 | — | 0.159 | 7.624 eV |
| ▸ | S54 | — | 0.004 | 7.645 eV |
| ▸ | S55 | — | 0.027 | 7.664 eV |
| ▸ | S56 | — | 0.001 | 7.705 eV |
| ▸ | S57 | — | 0.005 | 7.775 eV |
| ▸ | S58 | — | 0.011 | 7.793 eV |
| ▸ | S59 | — | 0.033 | 7.802 eV |
| ▸ | S60 | — | 0.026 | 7.833 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28594.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:57:37
Added 2026-09-10 20:23:11
Legacy ID None
System
Full Name 9-Nitrobenzo[b]triphenylene
Short Name 9-nitrobenzo[b]triphenylene
PubChem CID 150723
Formula C22H13NO2
Mass 323.4 u
Point Group C1
Orientation xy
Aliases
9-Nitrobenzo[f]tetraphene
9-nitrodibenz[a,c]anthracene
Benzo(b)triphenylene, 9-nitro-
Benzo[b]triphenylene, 9-nitro-
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1437 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix