TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.451 | 2.309 eV |
| ▸ | S2 | — | 0.378 | 2.419 eV |
| ▸ | S3 | — | 0.029 | 3.717 eV |
| ▸ | S4 | — | 0.100 | 3.889 eV |
| ▸ | S5 | — | 0.070 | 4.005 eV |
| ▸ | S6 | — | 0.011 | 4.115 eV |
| ▸ | S7 | — | 0.042 | 4.297 eV |
| ▸ | S8 | — | 0.056 | 4.359 eV |
| ▸ | S9 | — | 0.013 | 4.483 eV |
| ▸ | S10 | — | 0.108 | 4.550 eV |
| ▸ | S11 | — | 0.108 | 4.640 eV |
| ▸ | S12 | — | 0.056 | 4.681 eV |
| ▸ | S13 | — | 0.106 | 4.735 eV |
| ▸ | S14 | — | 0.012 | 4.750 eV |
| ▸ | S15 | — | 0.073 | 4.821 eV |
| ▸ | S16 | — | 0.308 | 4.868 eV |
| ▸ | S17 | — | 0.792 | 4.961 eV |
| ▸ | S18 | — | 0.007 | 5.035 eV |
| ▸ | S19 | — | 0.178 | 5.083 eV |
| ▸ | S20 | — | 0.414 | 5.139 eV |
| ▸ | S21 | — | 0.085 | 5.231 eV |
| ▸ | S22 | — | 0.137 | 5.246 eV |
| ▸ | S23 | — | 0.016 | 5.312 eV |
| ▸ | S24 | — | 0.016 | 5.425 eV |
| ▸ | S25 | — | 0.090 | 5.534 eV |
| ▸ | S26 | — | 0.056 | 5.591 eV |
| ▸ | S27 | — | 0.087 | 5.626 eV |
| ▸ | S28 | — | 0.050 | 5.742 eV |
| ▸ | S29 | — | 0.390 | 5.765 eV |
| ▸ | S30 | — | 0.162 | 5.833 eV |
| ▸ | S31 | — | 0.257 | 5.882 eV |
| ▸ | S32 | — | 0.164 | 6.015 eV |
| ▸ | S33 | — | 0.003 | 6.150 eV |
| ▸ | S34 | — | 0.191 | 6.301 eV |
| ▸ | S35 | — | 0.284 | 6.331 eV |
| ▸ | S36 | — | 0.228 | 6.401 eV |
| ▸ | S37 | — | 0.045 | 6.513 eV |
| ▸ | S38 | — | 0.030 | 6.525 eV |
| ▸ | S39 | — | 0.059 | 6.608 eV |
| ▸ | S40 | — | 0.064 | 6.620 eV |
| ▸ | S41 | — | 0.030 | 6.621 eV |
| ▸ | S42 | — | 0.073 | 6.661 eV |
| ▸ | S43 | — | 0.080 | 6.691 eV |
| ▸ | S44 | — | 0.010 | 6.693 eV |
| ▸ | S45 | — | 0.043 | 6.767 eV |
| ▸ | S46 | — | 0.010 | 6.787 eV |
| ▸ | S47 | — | 0.008 | 6.833 eV |
| ▸ | S48 | — | 0.051 | 6.849 eV |
| ▸ | S49 | — | 0.015 | 6.891 eV |
| ▸ | S50 | — | 0.047 | 6.909 eV |
| ▸ | S51 | — | 0.041 | 6.922 eV |
| ▸ | S52 | — | 0.039 | 6.971 eV |
| ▸ | S53 | — | 0.004 | 6.990 eV |
| ▸ | S54 | — | 0.024 | 7.040 eV |
| ▸ | S55 | — | 0.027 | 7.045 eV |
| ▸ | S56 | — | 0.021 | 7.101 eV |
| ▸ | S57 | — | 0.025 | 7.138 eV |
| ▸ | S58 | — | 0.004 | 7.164 eV |
| ▸ | S59 | — | 0.058 | 7.190 eV |
| ▸ | S60 | — | 0.002 | 7.234 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -34040.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:57:03
Added 2026-09-14 09:13:58
Legacy ID None
System
Full Name 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-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene
Short Name subphthalocyanine
PubChem CID 25137883
Formula C24H14N6
Mass 386.4 u
Point Group C1
Orientation yx
Aliases (2Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 2070 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix