GENERAL INFO
| Title: | /Opt ag_mcz_etoh_opt-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323385 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C20H20AgCl4N2O2 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( VWN ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Ethanol | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.85000 | Å |
| Dielectric Constant (EPSL) | 24.55000 | |
| 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: | 1558.48375913 | |
| COSMO surface volume: | 3152.96128362 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -264.444305 | eV |
| Kinetic Energy | 302.878818 | eV |
| Coulomb (Steric+OrbInt) Energy | -50.942855 | eV |
| XC Energy | -296.312725 | eV |
| Solvation | -2.108312 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -310.929383 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000627098 |
| Orthogonalized Fragments: | 0.00085273600629 |
| SCF: | 0.00253085013169 |
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 |
|---|---|---|---|
| 19.94298546 | 8.08622819 | 10.01842164 | 12.874621 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 355.82377840 | 244.05043343 | 282.93299487 | -195.46201022 | 123.04177649 | -160.36176818 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 9.708155 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.892037 | 38.510265 | 110.912323 | 194.308350 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 239.630621 | 241.408079 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 98.249179 | 104.210521 | |
| G (kJ.mol-1 // kcal.mol-1) | -29230 // -6986.1 |
Timing
| Factor | |
|---|---|
| Cpu | 8159.61402900 |
| System | 53.46087800 |
| Elapsed | 8252.80895114 |
Input file
Report data
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