The ground-state geometries were optimized using the density function theory (DFT) method with PBE0 functional at the basis set level of 6-31G (d, p), and the excited-state geometries were optimized using the time-dependent density function theory (TDDFT) method with PBE0 functional at the basis set level of 6-31G (d, p). The ΔESTs were calculated by the adiabatic excitation energy. The above calculations were performed using Gaussian16 package. The combined quantum mechanics and molecular mechanics (QM/MM) method with two-layer ONIOM approach was used to simulate the properties in the solid state. The charge of atoms in UFF force field is calculated with QEQ method, and using MM charges from the real system in the QM calculations on the model system. The NTO, MPI, ADCH and ODI were analyzed by Multiwfn . Based on the obtained data from Gaussian16 package, the frequency analysis for reorganization energies (λ), Huang-Rhys factor (S) and theoretical kRISC were calculated by the MOMAP package, revision 2020A . Geometry comparisons and RMSD values between S0 and S1 structures were performed by VMD 1.9.3.