GENERAL INFO
| Title: | ag_ecz2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471872 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C36H30AgCl6N4O2 |
| 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: | 2454.50563700 | |
| COSMO surface volume: | 5346.66603747 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -436.584734 | eV |
| Kinetic Energy | 450.765995 | eV |
| Coulomb (Steric+OrbInt) Energy | -50.360225 | eV |
| XC Energy | -443.136283 | eV |
| Solvation | -2.103523 | eV |
| Dispersion Energy | -4.605546 | eV |
| Total Bonding Energy | -486.024313 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000878632 |
| Orthogonalized Fragments: | 0.00129505140336 |
| SCF: | 0.00403876348156 |
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 |
|---|---|---|---|
| -7.42809260 | 8.66353232 | 13.39518237 | 15.952671 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -37.95181497 | -52.83211655 | -87.48537570 | -79.42611121 | 194.88093953 | 117.37792618 |
Timing
| Factor | |
|---|---|
| Cpu | 3284.29847200 |
| System | 45.26050600 |
| Elapsed | 3354.19480395 |
Input file
Report data
This HTML file
