TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.412 | 4.089 eV |
| ▸ | S2 | A | 0.013 | 4.178 eV |
| ▸ | S3 | A | 0.003 | 4.729 eV |
| ▸ | S4 | B | 0.122 | 4.784 eV |
| ▸ | S5 | B | 0.475 | 5.118 eV |
| ▸ | S6 | A | 0.043 | 5.309 eV |
| ▸ | S7 | A | 0.236 | 5.437 eV |
| ▸ | S8 | B | 0.179 | 5.632 eV |
| ▸ | S9 | B | 0.151 | 5.785 eV |
| ▸ | S10 | A | 0.094 | 5.901 eV |
| ▸ | S11 | B | 0.091 | 6.102 eV |
| ▸ | S12 | A | 0.000 | 6.105 eV |
| ▸ | S13 | B | 0.188 | 6.164 eV |
| ▸ | S14 | B | 0.154 | 6.221 eV |
| ▸ | S15 | A | 0.143 | 6.253 eV |
| ▸ | S16 | B | 0.001 | 6.317 eV |
| ▸ | S17 | A | 0.522 | 6.549 eV |
| ▸ | S18 | B | 0.014 | 6.578 eV |
| ▸ | S19 | A | 0.400 | 6.793 eV |
| ▸ | S20 | B | 0.001 | 6.840 eV |
| ▸ | S21 | A | 0.000 | 6.853 eV |
| ▸ | S22 | B | 0.144 | 6.937 eV |
| ▸ | S23 | A | 0.011 | 6.937 eV |
| ▸ | S24 | A | 0.061 | 7.021 eV |
| ▸ | S25 | A | 0.657 | 7.105 eV |
| ▸ | S26 | A | 0.504 | 7.164 eV |
| ▸ | S27 | B | 0.001 | 7.185 eV |
| ▸ | S28 | A | 0.107 | 7.206 eV |
| ▸ | S29 | B | 0.004 | 7.248 eV |
| ▸ | S30 | A | 0.024 | 7.318 eV |
| ▸ | S31 | A | 0.002 | 7.339 eV |
| ▸ | S32 | B | 0.185 | 7.367 eV |
| ▸ | S33 | A | 0.309 | 7.381 eV |
| ▸ | S34 | A | 0.012 | 7.442 eV |
| ▸ | S35 | A | 0.001 | 7.463 eV |
| ▸ | S36 | B | 0.005 | 7.495 eV |
| ▸ | S37 | B | 0.061 | 7.574 eV |
| ▸ | S38 | B | 0.036 | 7.583 eV |
| ▸ | S39 | A | 0.068 | 7.596 eV |
| ▸ | S40 | B | 0.089 | 7.634 eV |
| ▸ | S41 | B | 0.072 | 7.714 eV |
| ▸ | S42 | A | 0.020 | 7.716 eV |
| ▸ | S43 | B | 0.071 | 7.756 eV |
| ▸ | S44 | A | 0.009 | 7.765 eV |
| ▸ | S45 | B | 0.189 | 7.779 eV |
| ▸ | S46 | B | 0.004 | 7.827 eV |
| ▸ | S47 | A | 0.000 | 7.850 eV |
| ▸ | S48 | B | 0.270 | 7.874 eV |
| ▸ | S49 | A | 0.025 | 7.900 eV |
| ▸ | S50 | B | 0.280 | 7.929 eV |
| ▸ | S51 | B | 0.021 | 7.972 eV |
| ▸ | S52 | A | 0.000 | 7.996 eV |
| ▸ | S53 | B | 0.128 | 8.015 eV |
| ▸ | S54 | B | 0.036 | 8.155 eV |
| ▸ | S55 | A | 0.000 | 8.183 eV |
| ▸ | S56 | B | 0.100 | 8.207 eV |
| ▸ | S57 | A | 0.003 | 8.222 eV |
| ▸ | S58 | B | 0.001 | 8.247 eV |
| ▸ | S59 | B | 0.001 | 8.264 eV |
| ▸ | S60 | A | 0.000 | 8.298 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22429.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:23:33
Added 2026-09-10 20:16:20
Legacy ID None
System
Full Name Dibenzo[c,g]carbazole
Short Name 7H-Dibenzo(c,g)carbazole
PubChem CID 9134
Formula C20H13N
Mass 267.3 u
Point Group C2
Orientation yz
Aliases
12-azapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{16,21}]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
7-Aza-7H-dibenzo[c,g]fluorene
7H-DB(c,g)C
7H-Dibenzo[c,g]carbazole
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 |
|---|---|---|---|---|---|---|---|
| 1405 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix