GENERAL INFO
| Title: | /Opt ag_mcz_dmso_opt-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323384 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C20H20AgCl4N2O2S |
| 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: | 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: | 1569.53401587 | |
| COSMO surface volume: | 3393.73250371 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -272.092103 | eV |
| Kinetic Energy | 308.672731 | eV |
| Coulomb (Steric+OrbInt) Energy | -47.707109 | eV |
| XC Energy | -301.531573 | eV |
| Solvation | -2.260478 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -314.918541 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001738081 |
| Orthogonalized Fragments: | 0.00102184682839 |
| SCF: | 0.00270558998048 |
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 |
|---|---|---|---|
| 19.97732864 | 7.87348221 | 9.38198798 | 12.247997 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 360.82885371 | 218.40924167 | 254.60132839 | -192.07759012 | 111.54922790 | -168.75126359 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 9.673931 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.055190 | 38.635767 | 116.942691 | 200.633647 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 239.822137 | 241.599595 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 104.015993 | 109.977334 | |
| G (kJ.mol-1 // kcal.mol-1) | -29622 // -7079.8 |
Timing
| Factor | |
|---|---|
| Cpu | 10296.39355700 |
| System | 75.92036500 |
| Elapsed | 10425.83709502 |
Input file
Report data
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