TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.031 | 3.935 eV |
| ▸ | S2 | — | 0.016 | 4.141 eV |
| ▸ | S3 | — | 0.007 | 4.395 eV |
| ▸ | S4 | — | 0.007 | 4.592 eV |
| ▸ | S5 | — | 0.109 | 4.658 eV |
| ▸ | S6 | — | 0.090 | 4.753 eV |
| ▸ | S7 | — | 0.096 | 4.916 eV |
| ▸ | S8 | — | 0.032 | 5.056 eV |
| ▸ | S9 | — | 0.229 | 5.217 eV |
| ▸ | S10 | — | 0.488 | 5.362 eV |
| ▸ | S11 | — | 0.140 | 5.527 eV |
| ▸ | S12 | — | 0.369 | 5.567 eV |
| ▸ | S13 | — | 0.186 | 5.666 eV |
| ▸ | S14 | — | 0.194 | 5.833 eV |
| ▸ | S15 | — | 0.041 | 5.900 eV |
| ▸ | S16 | — | 0.075 | 5.962 eV |
| ▸ | S17 | — | 0.039 | 6.086 eV |
| ▸ | S18 | — | 0.101 | 6.227 eV |
| ▸ | S19 | — | 0.246 | 6.339 eV |
| ▸ | S20 | — | 0.009 | 6.458 eV |
| ▸ | S21 | — | 0.150 | 6.475 eV |
| ▸ | S22 | — | 0.010 | 6.541 eV |
| ▸ | S23 | — | 0.021 | 6.605 eV |
| ▸ | S24 | — | 0.008 | 6.645 eV |
| ▸ | S25 | — | 0.173 | 6.709 eV |
| ▸ | S26 | — | 0.007 | 6.729 eV |
| ▸ | S27 | — | 0.108 | 6.790 eV |
| ▸ | S28 | — | 0.035 | 6.891 eV |
| ▸ | S29 | — | 0.014 | 6.926 eV |
| ▸ | S30 | — | 0.023 | 6.965 eV |
| ▸ | S31 | — | 0.013 | 6.999 eV |
| ▸ | S32 | — | 0.002 | 7.054 eV |
| ▸ | S33 | — | 0.071 | 7.136 eV |
| ▸ | S34 | — | 0.130 | 7.141 eV |
| ▸ | S35 | — | 0.049 | 7.198 eV |
| ▸ | S36 | — | 0.106 | 7.233 eV |
| ▸ | S37 | — | 0.053 | 7.263 eV |
| ▸ | S38 | — | 0.286 | 7.283 eV |
| ▸ | S39 | — | 0.159 | 7.303 eV |
| ▸ | S40 | — | 0.062 | 7.355 eV |
| ▸ | S41 | — | 0.048 | 7.397 eV |
| ▸ | S42 | — | 0.013 | 7.425 eV |
| ▸ | S43 | — | 0.037 | 7.472 eV |
| ▸ | S44 | — | 0.000 | 7.493 eV |
| ▸ | S45 | — | 0.012 | 7.510 eV |
| ▸ | S46 | — | 0.032 | 7.563 eV |
| ▸ | S47 | — | 0.059 | 7.575 eV |
| ▸ | S48 | — | 0.010 | 7.597 eV |
| ▸ | S49 | — | 0.018 | 7.628 eV |
| ▸ | S50 | — | 0.057 | 7.654 eV |
| ▸ | S51 | — | 0.002 | 7.692 eV |
| ▸ | S52 | — | 0.059 | 7.700 eV |
| ▸ | S53 | — | 0.003 | 7.714 eV |
| ▸ | S54 | — | 0.030 | 7.750 eV |
| ▸ | S55 | — | 0.081 | 7.758 eV |
| ▸ | S56 | — | 0.009 | 7.787 eV |
| ▸ | S57 | — | 0.015 | 7.825 eV |
| ▸ | S58 | — | 0.084 | 7.838 eV |
| ▸ | S59 | — | 0.011 | 7.906 eV |
| ▸ | S60 | — | 0.053 | 7.927 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28532.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:08:06
Added 2026-09-10 20:36:56
Legacy ID None
System
Full Name 4,5-EPOXY-1-NITRO-4,5-DIHYDROBENZO[E]PYRENE
Short Name CID146564
PubChem CID 146564
Formula C20H11NO3
Mass 313.3 u
Point Group C1
Orientation xy
Aliases
1-Nitro-3b,4a-dihydrobenzo[9,10]pyreno[4,5-b]oxirene
9-nitro-14-oxahexacyclo[10.7.2.0^{2,7}.0^{8,21}.0^{13,15}.0^{16,20}]henicosa-1(20),2,4,6,8,10,12(21),16,18-nonaene
Benzo(9,10)pyreno(4,5-b)oxirene, 3b,4a-dihydro-1-nitro-
Benzo(e)pyrene, 4,5-dihydro-4,5-epoxy-1-nitro-
Benzo[9,10]pyreno[4,5-b]oxirene, 3b,4a-dihydro-1-nitro-
Benzo[e]pyrene, 4,5-dihydro-4,5-epoxy-1-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 |
|---|---|---|---|---|---|---|---|
| 1492 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix