GENERAL INFO
| Title: | ag_vcz2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471875 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C32H28AgF6N10O2 |
| 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: | 2161.24275252 | |
| COSMO surface volume: | 4965.11510852 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -460.943759 | eV |
| Kinetic Energy | 464.816464 | eV |
| Coulomb (Steric+OrbInt) Energy | -36.798910 | eV |
| XC Energy | -462.488225 | eV |
| Solvation | -2.554225 | eV |
| Dispersion Energy | -4.557190 | eV |
| Total Bonding Energy | -502.525841 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000965281 |
| Orthogonalized Fragments: | 0.00116312755007 |
| SCF: | 0.00369474483047 |
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 |
|---|---|---|---|
| -2.34522002 | 6.19700755 | 4.09207780 | 7.426170 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.68021329 | 36.97752432 | 22.29043971 | 52.53336969 | 90.12495279 | -33.85315640 |
Timing
| Factor | |
|---|---|
| Cpu | 33330.16727900 |
| System | 457.11543200 |
| Elapsed | 34045.39520502 |
Input file
Report data
This HTML file
