TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.453 | 2.312 eV |
| ▸ | S2 | — | 0.480 | 2.380 eV |
| ▸ | S3 | — | 0.057 | 3.631 eV |
| ▸ | S4 | — | 0.193 | 3.849 eV |
| ▸ | S5 | — | 0.037 | 3.952 eV |
| ▸ | S6 | — | 0.019 | 4.094 eV |
| ▸ | S7 | — | 0.028 | 4.196 eV |
| ▸ | S8 | — | 0.203 | 4.324 eV |
| ▸ | S9 | — | 0.296 | 4.405 eV |
| ▸ | S10 | — | 0.111 | 4.449 eV |
| ▸ | S11 | — | 0.072 | 4.541 eV |
| ▸ | S12 | — | 0.158 | 4.618 eV |
| ▸ | S13 | — | 0.031 | 4.696 eV |
| ▸ | S14 | — | 0.177 | 4.719 eV |
| ▸ | S15 | — | 0.025 | 4.731 eV |
| ▸ | S16 | — | 0.409 | 4.791 eV |
| ▸ | S17 | — | 0.174 | 4.841 eV |
| ▸ | S18 | — | 0.112 | 4.998 eV |
| ▸ | S19 | — | 0.859 | 5.034 eV |
| ▸ | S20 | — | 0.022 | 5.044 eV |
| ▸ | S21 | — | 0.091 | 5.074 eV |
| ▸ | S22 | — | 0.302 | 5.137 eV |
| ▸ | S23 | — | 0.040 | 5.174 eV |
| ▸ | S24 | — | 0.187 | 5.232 eV |
| ▸ | S25 | — | 0.059 | 5.282 eV |
| ▸ | S26 | — | 0.004 | 5.331 eV |
| ▸ | S27 | — | 0.001 | 5.350 eV |
| ▸ | S28 | — | 0.009 | 5.419 eV |
| ▸ | S29 | — | 0.195 | 5.516 eV |
| ▸ | S30 | — | 0.094 | 5.587 eV |
| ▸ | S31 | — | 0.020 | 5.633 eV |
| ▸ | S32 | — | 0.345 | 5.684 eV |
| ▸ | S33 | — | 0.023 | 5.752 eV |
| ▸ | S34 | — | 0.060 | 5.778 eV |
| ▸ | S35 | — | 0.026 | 5.810 eV |
| ▸ | S36 | — | 0.034 | 5.849 eV |
| ▸ | S37 | — | 0.030 | 5.867 eV |
| ▸ | S38 | — | 0.171 | 5.913 eV |
| ▸ | S39 | — | 0.044 | 5.944 eV |
| ▸ | S40 | — | 0.148 | 6.008 eV |
| ▸ | S41 | — | 0.001 | 6.088 eV |
| ▸ | S42 | — | 0.012 | 6.149 eV |
| ▸ | S43 | — | 0.301 | 6.268 eV |
| ▸ | S44 | — | 0.046 | 6.271 eV |
| ▸ | S45 | — | 0.039 | 6.365 eV |
| ▸ | S46 | — | 0.230 | 6.384 eV |
| ▸ | S47 | — | 0.057 | 6.425 eV |
| ▸ | S48 | — | 0.051 | 6.475 eV |
| ▸ | S49 | — | 0.049 | 6.521 eV |
| ▸ | S50 | — | 0.050 | 6.533 eV |
| ▸ | S51 | — | 0.013 | 6.570 eV |
| ▸ | S52 | — | 0.128 | 6.591 eV |
| ▸ | S53 | — | 0.002 | 6.626 eV |
| ▸ | S54 | — | 0.208 | 6.636 eV |
| ▸ | S55 | — | 0.038 | 6.665 eV |
| ▸ | S56 | — | 0.032 | 6.680 eV |
| ▸ | S57 | — | 0.036 | 6.694 eV |
| ▸ | S58 | — | 0.047 | 6.707 eV |
| ▸ | S59 | — | 0.048 | 6.748 eV |
| ▸ | S60 | — | 0.054 | 6.798 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -110360.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 21:31:30
Added 2026-09-15 10:09:56
Legacy ID None
System
Full Name 24-(4-Bromophenyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22(27),23,25-tetradecaene
Short Name CID177454644
PubChem CID 177454644
Formula C30H17BrN6
Mass 541.4 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2276 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix