GENERAL INFO
| Title: | ag_ctz2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471873 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C44H34AgCl2N4 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | DMSO | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.04000 | Å |
| Dielectric Constant (EPSL) | 46.70000 | |
| 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: | 2291.99955629 | |
| COSMO surface volume: | 5327.43505823 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -485.533088 | eV |
| Kinetic Energy | 515.372391 | eV |
| Coulomb (Steric+OrbInt) Energy | -73.229509 | eV |
| XC Energy | -498.871574 | eV |
| Solvation | -1.580193 | eV |
| Dispersion Energy | -5.929831 | eV |
| Total Bonding Energy | -549.771793 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000676764 |
| Orthogonalized Fragments: | 0.00122532778867 |
| SCF: | 0.00403952906828 |
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 |
|---|---|---|---|
| 29.44900213 | 28.92578873 | 6.52399957 | 29.652383 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 401.64468127 | 1344.88514528 | 288.19720427 | 453.38597515 | 283.05908028 | -855.03065643 |
Timing
| Factor | |
|---|---|
| Cpu | 5399.86322200 |
| System | 68.42571300 |
| Elapsed | 5506.10895300 |
Input file
Report data
This HTML file
