TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.015 | 2.317 eV |
| ▸ | S2 | A | 0.003 | 3.681 eV |
| ▸ | S3 | A | 0.112 | 4.560 eV |
| ▸ | S4 | B | 0.007 | 4.593 eV |
| ▸ | S5 | B | 0.087 | 4.832 eV |
| ▸ | S6 | A | 1.095 | 5.010 eV |
| ▸ | S7 | A | 0.823 | 5.054 eV |
| ▸ | S8 | B | 0.015 | 5.206 eV |
| ▸ | S9 | B | 0.023 | 5.559 eV |
| ▸ | S10 | A | 0.009 | 5.588 eV |
| ▸ | S11 | A | 0.001 | 5.774 eV |
| ▸ | S12 | A | 0.242 | 5.904 eV |
| ▸ | S13 | B | 0.002 | 5.957 eV |
| ▸ | S14 | A | 0.001 | 5.966 eV |
| ▸ | S15 | A | 0.001 | 6.123 eV |
| ▸ | S16 | B | 0.164 | 6.167 eV |
| ▸ | S17 | A | 0.000 | 6.188 eV |
| ▸ | S18 | B | 0.018 | 6.192 eV |
| ▸ | S19 | A | 0.000 | 6.351 eV |
| ▸ | S20 | B | 0.033 | 6.364 eV |
| ▸ | S21 | B | 0.003 | 6.489 eV |
| ▸ | S22 | A | 0.000 | 6.555 eV |
| ▸ | S23 | B | 0.001 | 6.590 eV |
| ▸ | S24 | B | 0.001 | 6.653 eV |
| ▸ | S25 | B | 0.003 | 6.875 eV |
| ▸ | S26 | B | 0.059 | 6.917 eV |
| ▸ | S27 | A | 0.002 | 6.929 eV |
| ▸ | S28 | A | 0.027 | 7.064 eV |
| ▸ | S29 | B | 0.004 | 7.066 eV |
| ▸ | S30 | B | 0.001 | 7.095 eV |
| ▸ | S31 | A | 0.538 | 7.132 eV |
| ▸ | S32 | B | 0.030 | 7.137 eV |
| ▸ | S33 | B | 0.242 | 7.199 eV |
| ▸ | S34 | A | 0.001 | 7.273 eV |
| ▸ | S35 | B | 0.069 | 7.278 eV |
| ▸ | S36 | B | 0.094 | 7.319 eV |
| ▸ | S37 | A | 0.002 | 7.371 eV |
| ▸ | S38 | A | 0.000 | 7.470 eV |
| ▸ | S39 | B | 0.001 | 7.538 eV |
| ▸ | S40 | B | 0.000 | 7.691 eV |
| ▸ | S41 | B | 0.028 | 7.697 eV |
| ▸ | S42 | A | 0.156 | 7.725 eV |
| ▸ | S43 | A | 0.008 | 7.766 eV |
| ▸ | S44 | A | 0.099 | 7.982 eV |
| ▸ | S45 | B | 0.024 | 8.009 eV |
| ▸ | S46 | B | 0.007 | 8.015 eV |
| ▸ | S47 | A | 0.021 | 8.038 eV |
| ▸ | S48 | B | 0.021 | 8.060 eV |
| ▸ | S49 | A | 0.031 | 8.087 eV |
| ▸ | S50 | A | 0.132 | 8.133 eV |
| ▸ | S51 | A | 0.168 | 8.141 eV |
| ▸ | S52 | A | 0.013 | 8.185 eV |
| ▸ | S53 | B | 0.002 | 8.226 eV |
| ▸ | S54 | A | 0.018 | 8.277 eV |
| ▸ | S55 | B | 0.092 | 8.310 eV |
| ▸ | S56 | B | 0.096 | 8.375 eV |
| ▸ | S57 | B | 0.100 | 8.394 eV |
| ▸ | S58 | B | 0.016 | 8.423 eV |
| ▸ | S59 | A | 0.007 | 8.442 eV |
| ▸ | S60 | A | 0.006 | 8.452 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42661.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:14:55
Added 2026-09-10 20:06:14
Legacy ID None
System
Full Name 5-(1,3-Dichloroazulen-2-yl)pyrimidine
Short Name 5-(1,3-dichloroazulen-2-yl)pyrimidine
PubChem CID 127027783
Formula C14H8Cl2N2
Mass 275.1 u
Point Group C2
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1359 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix