TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.554 | 3.443 eV |
| ▸ | S2 | — | 0.002 | 3.742 eV |
| ▸ | S3 | — | 0.004 | 4.032 eV |
| ▸ | S4 | — | 0.010 | 4.457 eV |
| ▸ | S5 | — | 0.036 | 4.581 eV |
| ▸ | S6 | — | 0.063 | 4.666 eV |
| ▸ | S7 | — | 0.015 | 4.731 eV |
| ▸ | S8 | — | 0.333 | 4.836 eV |
| ▸ | S9 | — | 0.040 | 5.066 eV |
| ▸ | S10 | — | 0.592 | 5.333 eV |
| ▸ | S11 | — | 0.099 | 5.456 eV |
| ▸ | S12 | — | 0.670 | 5.494 eV |
| ▸ | S13 | — | 0.543 | 5.572 eV |
| ▸ | S14 | — | 0.015 | 5.858 eV |
| ▸ | S15 | — | 0.027 | 5.990 eV |
| ▸ | S16 | — | 0.009 | 6.148 eV |
| ▸ | S17 | — | 0.002 | 6.186 eV |
| ▸ | S18 | — | 0.327 | 6.225 eV |
| ▸ | S19 | — | 0.047 | 6.312 eV |
| ▸ | S20 | — | 0.061 | 6.403 eV |
| ▸ | S21 | — | 0.183 | 6.503 eV |
| ▸ | S22 | — | 0.036 | 6.532 eV |
| ▸ | S23 | — | 0.008 | 6.566 eV |
| ▸ | S24 | — | 0.083 | 6.656 eV |
| ▸ | S25 | — | 0.035 | 6.674 eV |
| ▸ | S26 | — | 0.436 | 6.797 eV |
| ▸ | S27 | — | 0.000 | 6.844 eV |
| ▸ | S28 | — | 0.466 | 6.902 eV |
| ▸ | S29 | — | 0.027 | 6.915 eV |
| ▸ | S30 | — | 0.092 | 6.990 eV |
| ▸ | S31 | — | 0.004 | 7.076 eV |
| ▸ | S32 | — | 0.012 | 7.109 eV |
| ▸ | S33 | — | 0.211 | 7.113 eV |
| ▸ | S34 | — | 0.013 | 7.172 eV |
| ▸ | S35 | — | 0.011 | 7.193 eV |
| ▸ | S36 | — | 0.005 | 7.206 eV |
| ▸ | S37 | — | 0.134 | 7.280 eV |
| ▸ | S38 | — | 0.031 | 7.310 eV |
| ▸ | S39 | — | 0.053 | 7.351 eV |
| ▸ | S40 | — | 0.017 | 7.471 eV |
| ▸ | S41 | — | 0.071 | 7.518 eV |
| ▸ | S42 | — | 0.064 | 7.550 eV |
| ▸ | S43 | — | 0.002 | 7.559 eV |
| ▸ | S44 | — | 0.039 | 7.602 eV |
| ▸ | S45 | — | 0.063 | 7.628 eV |
| ▸ | S46 | — | 0.013 | 7.684 eV |
| ▸ | S47 | — | 0.027 | 7.697 eV |
| ▸ | S48 | — | 0.002 | 7.731 eV |
| ▸ | S49 | — | 0.012 | 7.753 eV |
| ▸ | S50 | — | 0.132 | 7.772 eV |
| ▸ | S51 | — | 0.041 | 7.784 eV |
| ▸ | S52 | — | 0.107 | 7.835 eV |
| ▸ | S53 | — | 0.081 | 7.846 eV |
| ▸ | S54 | — | 0.171 | 7.894 eV |
| ▸ | S55 | — | 0.048 | 7.938 eV |
| ▸ | S56 | — | 0.019 | 7.949 eV |
| ▸ | S57 | — | 0.007 | 7.976 eV |
| ▸ | S58 | — | 0.222 | 7.996 eV |
| ▸ | S59 | — | 0.154 | 8.012 eV |
| ▸ | S60 | — | 0.005 | 8.072 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26489.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:29:19
Added 2026-09-10 19:29:05
Legacy ID None
System
Full Name 1-Nitrobenzo[a]pyrene
Short Name 1-nitrobenzo(a)pyrene
PubChem CID 50958
Formula C20H11NO2
Mass 297.3 u
Point Group C1
Orientation xy
Aliases
BENZO(a)PYRENE, 1-NITRO-
Benzo(a)pyrene, nitro-
Benzo[a]pyrene, nitro-
NITROBENZO(A)PYRENE, 1-
Nitrobenzo[a]pyrene
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 |
|---|---|---|---|---|---|---|---|
| 1155 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix