GENERAL INFO
| Title: | complex-3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472111 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C26H22AgN6O8 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | 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: | 1920.00125033 | |
| COSMO surface volume: | 4073.16661395 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -374.062410 | eV |
| Kinetic Energy | 385.257711 | eV |
| Coulomb (Steric+OrbInt) Energy | -41.378540 | eV |
| XC Energy | -374.945949 | eV |
| Solvation | -2.835564 | eV |
| Dispersion Energy | -3.527343 | eV |
| Total Bonding Energy | -411.492100 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001594700 |
| Orthogonalized Fragments: | 0.00107615137026 |
| SCF: | 0.00303062980436 |
MOs / SFO gross populations
AllHomo/Lumo range:
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 |
|---|---|---|---|
| -1.42824244 | 5.71275128 | 24.94658887 | 25.592339 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -349.61379216 | -5.37058350 | -14.15297998 | -236.98738041 | 250.63540977 | 586.60117256 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 12.182949 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.312469 | 38.798919 | 151.072938 | 235.184326 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 302.696089 | 304.473548 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 130.773002 | 136.734344 | |
| G (kJ.mol-1 // kcal.mol-1) | -38719.9 // -9254.3 |
Timing
| Factor | |
|---|---|
| Cpu | 43510.16000200 |
| System | 223.93910000 |
| Elapsed | 43842.71590400 |
Input file
Report data
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