GENERAL INFO
| Title: | /TDDFT au_cl3_mcz_td |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323352 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C18H14AuCl7N2O |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 PW91c SAOP ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | DMFA | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.13000 | Å |
| Dielectric Constant (EPSL) | 37.00000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 1446.65546310 | |
| COSMO surface volume: | 3097.91599155 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -244.210413 | eV |
| Kinetic Energy | 1338.029737 | eV |
| Coulomb (Steric+OrbInt) Energy | -1077.458557 | eV |
| XC Energy | -261.615186 | eV |
| Solvation | -0.903282 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -246.157706 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000014285769 |
| Orthogonalized Fragments: | 0.00385525343080 |
| SCF: | 0.00541772371479 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.05183292 | -1.93774615 | 0.29388060 | 1.959905 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.77295770 | -159.41286072 | -88.96305434 | 72.61634784 | -14.45292428 | 142.15660986 |
Final Excitation Energies
Symmetry A
Excitation energies E in a.u. , oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Timing
| Factor | |
|---|---|
| Cpu | 857.87105700 |
| System | 14.13512700 |
| Elapsed | 880.68706799 |
Input file
Report data
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